2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine

C68H98Cl3FN7O7S2- — CID 162245688

About 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine

2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine (PubChem CID 162245688) has the molecular formula C68H98Cl3FN7O7S2- and a molecular weight of 1315.06 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine
• PubChem CID: 162245688
• Molecular Formula: C68H98Cl3FN7O7S2-
• Molecular Weight: 1315.06 g/mol
• Exact Mass: 1312.60
• IUPAC Name: 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine
• SMILES: CC(C)c1ccc(C(=O)N(C)C)c(Cl)c1.CC(C)c1ccc(C(=O)N2CCNCC2)c(Cl)c1.CC(C)c1ccc(OC2CCN(C)CC2)c(F)c1.CC(C)c1ccc(S(C)=O)nc1.CCN1CCN(C(=O)c2ccc(C(C)C)cc2Cl)CC1.CCS(=O)[O-]
• InChI: InChI=1S/C16H23ClN2O.C15H22FNO.C14H19ClN2O.C12H16ClNO.C9H13NOS.C2H6O2S/c1-4-18-7-9-19(10-8-18)16(20)14-6-5-13(12(2)3)11-15(14)17;1-11(2)12-4-5-15(14(16)10-12)18-13-6-8-17(3)9-7-13;1-10(2)11-3-4-12(13(15)9-11)14(18)17-7-5-16-6-8-17;1-8(2)9-5-6-10(11(13)7-9)12(15)14(3)4;1-7(2)8-4-5-9(10-6-8)12(3)11;1-2-5(3)4/h5-6,11-12H,4,7-10H2,1-3H3;4-5,10-11,13H,6-9H2,1-3H3;3-4,9-10,16H,5-8H2,1-2H3;5-8H,1-4H3;4-7H,1-3H3;2H2,1H3,(H,3,4)/p-1
• InChIKey: VJIHISZZZKVVSC-UHFFFAOYSA-M
• XLogP: 14.16
• TPSA: 158.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.06
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine?

The IUPAC name of 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine (CID 162245688) is 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine is CC(C)c1ccc(C(=O)N(C)C)c(Cl)c1.CC(C)c1ccc(C(=O)N2CCNCC2)c(Cl)c1.CC(C)c1ccc(OC2CCN(C)CC2)c(F)c1.CC(C)c1ccc(S(C)=O)nc1.CCN1CCN(C(=O)c2ccc(C(C)C)cc2Cl)CC1.CCS(=O)[O-].

What is the InChIKey of 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine?

The InChIKey is VJIHISZZZKVVSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23ClN2O.C15H22FNO.C14H19ClN2O.C12H16ClNO.C9H13NOS.C2H6O2S/c1-4-18-7-9-19(10-8-18)16(20)14-6-5-13(12(2)3)11-15(14)17;1-11(2)12-4-5-15(14(16)10-12)18-13-6-8-17(3)9-7-13;1-10(2)11-3-4-12(13(15)9-11)14(18)17-7-5-16-6-8-17;1-8(2)9-5-6-10(11(13)7-9)12(15)14(3)4;1-7(2)8-4-5-9(10-6-8)12(3)11;1-2-5(3)4/h5-6,11-12H,4,7-10H2,1-3H3;4-5,10-11,13H,6-9H2,1-3H3;3-4,9-10,16H,5-8H2,1-2H3;5-8H,1-4H3;4-7H,1-3H3;2H2,1H3,(H,3,4)/p-1.

What are the key properties of 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine?

2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine has a molecular weight of 1315.06 g/mol, XLogP of 14.16, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-propan-2-ylbenzamide;(2-chloro-4-propan-2-ylphenyl)-(4-ethylpiperazin-1-yl)methanone;(2-chloro-4-propan-2-ylphenyl)-piperazin-1-ylmethanone;ethanesulfinate;4-(2-fluoro-4-propan-2-ylphenoxy)-1-methylpiperidine;2-methylsulfinyl-5-propan-2-ylpyridine is sourced from PubChem (CID 162245688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).