benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide

C83H113Cl4F6N13O12S4 — CID 163719769

About benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide

benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 163719769) has the molecular formula C83H113Cl4F6N13O12S4 and a molecular weight of 1868.96 g/mol. Its IUPAC name is benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
• PubChem CID: 163719769
• Molecular Formula: C83H113Cl4F6N13O12S4
• Molecular Weight: 1868.96 g/mol
• Exact Mass: 1865.62
• IUPAC Name: benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
• SMILES: CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(=O)(=O)c2ccccc2)C1.CCN(CC)CC.ClCCl.FC(F)(F)c1ccc2ncnc(Cl)c2c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)c1ccccc1.O=S(=O)(NCC1CCCNC1)c1ccccc1
• InChI: InChI=1S/C21H21F3N4O2S.C17H26N2O4S.C12H18N2O2S.C11H22N2O2.C9H4ClF3N2.C6H5ClO2S.C6H15N.CH2Cl2/c22-21(23,24)16-8-9-19-18(11-16)20(26-14-25-19)28-10-4-5-15(13-28)12-27-31(29,30)17-6-2-1-3-7-17;1-17(2,3)23-16(20)19-11-7-8-14(13-19)12-18-24(21,22)15-9-5-4-6-10-15;15-17(16,12-6-2-1-3-7-12)14-10-11-5-4-8-13-9-11;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;10-8-6-3-5(9(11,12)13)1-2-7(6)14-4-15-8;7-10(8,9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;2-1-3/h1-3,6-9,11,14-15,27H,4-5,10,12-13H2;4-6,9-10,14,18H,7-8,11-13H2,1-3H3;1-3,6-7,11,13-14H,4-5,8-10H2;9H,4-8,12H2,1-3H3;1-4H;1-5H;4-6H2,1-3H3;1H2
• InChIKey: KQNLQLSRVQTIPV-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 327.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.96
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide?

The IUPAC name of benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide (CID 163719769) is benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide.

What is the SMILES notation for benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide?

The canonical SMILES for benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide is CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(=O)(=O)c2ccccc2)C1.CCN(CC)CC.ClCCl.FC(F)(F)c1ccc2ncnc(Cl)c2c1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)c1ccccc1.O=S(=O)(NCC1CCCNC1)c1ccccc1.

What is the InChIKey of benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide?

The InChIKey is KQNLQLSRVQTIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S.C17H26N2O4S.C12H18N2O2S.C11H22N2O2.C9H4ClF3N2.C6H5ClO2S.C6H15N.CH2Cl2/c22-21(23,24)16-8-9-19-18(11-16)20(26-14-25-19)28-10-4-5-15(13-28)12-27-31(29,30)17-6-2-1-3-7-17;1-17(2,3)23-16(20)19-11-7-8-14(13-19)12-18-24(21,22)15-9-5-4-6-10-15;15-17(16,12-6-2-1-3-7-12)14-10-11-5-4-8-13-9-11;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;10-8-6-3-5(9(11,12)13)1-2-7(6)14-4-15-8;7-10(8,9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;2-1-3/h1-3,6-9,11,14-15,27H,4-5,10,12-13H2;4-6,9-10,14,18H,7-8,11-13H2,1-3H3;1-3,6-7,11,13-14H,4-5,8-10H2;9H,4-8,12H2,1-3H3;1-4H;1-5H;4-6H2,1-3H3;1H2.

What are the key properties of benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide?

benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 1868.96 g/mol, XLogP of 16.70, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 163719769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).