dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole

C55H64Cl3N7O6S2 — CID 160898205

IUPACdichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole
SMILESCCN(CC)CC.ClCCl.O=S(=O)(Cl)c1ccc(Oc2ccccc2)cc1.O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1.c1ccc2[nH]c(C3CCNCC3)nc2c1
InChIInChI=1S/C24H23N3O3S.C12H9ClO3S.C12H15N3.C6H15N.CH2Cl2/c28-31(29,21-12-10-20(11-13-21)30-19-6-2-1-3-7-19)27-16-14-18(15-17-27)24-25-22-8-4-5-9-23(22)26-24;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9;1-4-7(5-2)6-3;2-1-3/h1-13,18H,14-17H2,(H,25,26);1-9H;1-4,9,13H,5-8H2,(H,14,15);4-6H2,1-3H3;1H2
InChIKeySPDQNVGPXOKYBD-UHFFFAOYSA-N
MW1089.65 g/mol
LogP13.13
Rot. Bonds12

About dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole

dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole (PubChem CID 160898205) has the molecular formula C55H64Cl3N7O6S2 and a molecular weight of 1089.65 g/mol. Its IUPAC name is dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole.

Molecular Properties

Compound Namedichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole
PubChem CID160898205
Molecular FormulaC55H64Cl3N7O6S2
Molecular Weight1089.65 g/mol
Exact Mass1087.34
IUPAC Namedichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole
SMILESCCN(CC)CC.ClCCl.O=S(=O)(Cl)c1ccc(Oc2ccccc2)cc1.O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1.c1ccc2[nH]c(C3CCNCC3)nc2c1
InChIInChI=1S/C24H23N3O3S.C12H9ClO3S.C12H15N3.C6H15N.CH2Cl2/c28-31(29,21-12-10-20(11-13-21)30-19-6-2-1-3-7-19)27-16-14-18(15-17-27)24-25-22-8-4-5-9-23(22)26-24;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9;1-4-7(5-2)6-3;2-1-3/h1-13,18H,14-17H2,(H,25,26);1-9H;1-4,9,13H,5-8H2,(H,14,15);4-6H2,1-3H3;1H2
InChIKeySPDQNVGPXOKYBD-UHFFFAOYSA-N
XLogP13.13
TPSA162.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.65
LogP ≤ 513.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole?
The IUPAC name of dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole (CID 160898205) is dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole.
What is the SMILES notation for dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole?
The canonical SMILES for dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole is CCN(CC)CC.ClCCl.O=S(=O)(Cl)c1ccc(Oc2ccccc2)cc1.O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1.c1ccc2[nH]c(C3CCNCC3)nc2c1.
What is the InChIKey of dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole?
The InChIKey is SPDQNVGPXOKYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S.C12H9ClO3S.C12H15N3.C6H15N.CH2Cl2/c28-31(29,21-12-10-20(11-13-21)30-19-6-2-1-3-7-19)27-16-14-18(15-17-27)24-25-22-8-4-5-9-23(22)26-24;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9;1-4-7(5-2)6-3;2-1-3/h1-13,18H,14-17H2,(H,25,26);1-9H;1-4,9,13H,5-8H2,(H,14,15);4-6H2,1-3H3;1H2.
What are the key properties of dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole?
dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole has a molecular weight of 1089.65 g/mol, XLogP of 13.13, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;N,N-diethylethanamine;4-phenoxybenzenesulfonyl chloride;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole;2-piperidin-4-yl-1H-benzimidazole is sourced from PubChem (CID 160898205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).