1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide

C32H40ClN3O4S2 — CID 155274293

IUPAC1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)N(CCC1CCNCC1)Cc1ccccc1
InChIInChI=1S/C32H40ClN3O4S2/c33-29-12-10-28(11-13-29)25-36(30-8-4-5-9-30)42(39,40)32-16-14-31(15-17-32)41(37,38)35(24-27-6-2-1-3-7-27)23-20-26-18-21-34-22-19-26/h1-3,6-7,10-17,26,30,34H,4-5,8-9,18-25H2
InChIKeyWKVZLQXIWBYEEQ-UHFFFAOYSA-N
MW630.28 g/mol
LogP6.05
Rot. Bonds12

About 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide

1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide (PubChem CID 155274293) has the molecular formula C32H40ClN3O4S2 and a molecular weight of 630.28 g/mol. Its IUPAC name is 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide
PubChem CID155274293
Molecular FormulaC32H40ClN3O4S2
Molecular Weight630.28 g/mol
Exact Mass629.21
IUPAC Name1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)N(CCC1CCNCC1)Cc1ccccc1
InChIInChI=1S/C32H40ClN3O4S2/c33-29-12-10-28(11-13-29)25-36(30-8-4-5-9-30)42(39,40)32-16-14-31(15-17-32)41(37,38)35(24-27-6-2-1-3-7-27)23-20-26-18-21-34-22-19-26/h1-3,6-7,10-17,26,30,34H,4-5,8-9,18-25H2
InChIKeyWKVZLQXIWBYEEQ-UHFFFAOYSA-N
XLogP6.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.28
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide (CID 155274293) is 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide is O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)N(CCC1CCNCC1)Cc1ccccc1.
What is the InChIKey of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide?
The InChIKey is WKVZLQXIWBYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O4S2/c33-29-12-10-28(11-13-29)25-36(30-8-4-5-9-30)42(39,40)32-16-14-31(15-17-32)41(37,38)35(24-27-6-2-1-3-7-27)23-20-26-18-21-34-22-19-26/h1-3,6-7,10-17,26,30,34H,4-5,8-9,18-25H2.
What are the key properties of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide?
1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide has a molecular weight of 630.28 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 155274293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).