1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide

C32H41ClN4O4S2 — CID 135230168

IUPAC1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
SMILESCc1ccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)cc1N
InChIInChI=1S/C32H41ClN4O4S2/c1-24-6-7-27(20-32(24)34)22-36(21-26-16-18-35-19-17-26)42(38,39)30-12-14-31(15-13-30)43(40,41)37(29-4-2-3-5-29)23-25-8-10-28(33)11-9-25/h6-15,20,26,29,35H,2-5,16-19,21-23,34H2,1H3
InChIKeyWWHIENFMLHIZLU-UHFFFAOYSA-N
MW645.29 g/mol
LogP5.55
Rot. Bonds11

About 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide

1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 135230168) has the molecular formula C32H41ClN4O4S2 and a molecular weight of 645.29 g/mol. Its IUPAC name is 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
PubChem CID135230168
Molecular FormulaC32H41ClN4O4S2
Molecular Weight645.29 g/mol
Exact Mass644.23
IUPAC Name1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
SMILESCc1ccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)cc1N
InChIInChI=1S/C32H41ClN4O4S2/c1-24-6-7-27(20-32(24)34)22-36(21-26-16-18-35-19-17-26)42(38,39)30-12-14-31(15-13-30)43(40,41)37(29-4-2-3-5-29)23-25-8-10-28(33)11-9-25/h6-15,20,26,29,35H,2-5,16-19,21-23,34H2,1H3
InChIKeyWWHIENFMLHIZLU-UHFFFAOYSA-N
XLogP5.55
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.29
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(2-piperidin-4-ylethyl)benzene-1,4-disulfonamide
CID 155274293
4-chloro-N-cyclopentyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 3366760
4-chloro-N-[(4-methylsulfonylphenyl)methyl]-N-(oxan-4-yl)benzenesulfonamide
CID 71549300
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
N-benzyl-N-(cyclopropylmethyl)-4-(piperazin-1-ylmethyl)benzenesulfonamide
CID 59826270
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
4-chloro-N-cyclopentyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]benzenesulfonamide
CID 70221445
4-chloro-N-cyclopropyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 106631237
methyl 4-[[(4-chlorophenyl)sulfonyl-[3-(fluoromethyl)cyclohexyl]amino]methyl]benzoate
CID 90364669
4-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606986
4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107399642
4-cyano-N-ethyl-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 79702963

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide (CID 135230168) is 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide is Cc1ccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)cc1N.
What is the InChIKey of 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is WWHIENFMLHIZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O4S2/c1-24-6-7-27(20-32(24)34)22-36(21-26-16-18-35-19-17-26)42(38,39)30-12-14-31(15-13-30)43(40,41)37(29-4-2-3-5-29)23-25-8-10-28(33)11-9-25/h6-15,20,26,29,35H,2-5,16-19,21-23,34H2,1H3.
What are the key properties of 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide?
1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 645.29 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-amino-4-methylphenyl)methyl]-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 135230168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).