1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide

C25H27ClN2O4S2 — CID 1176971

IUPAC1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIInChI=1S/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2
InChIKeyCWMNFAGFCBOHSI-UHFFFAOYSA-N
MW519.09 g/mol
LogP4.95
Rot. Bonds9

About 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide

1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide (PubChem CID 1176971) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide
PubChem CID1176971
Molecular FormulaC25H27ClN2O4S2
Molecular Weight519.09 g/mol
Exact Mass518.11
IUPAC Name1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIInChI=1S/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2
InChIKeyCWMNFAGFCBOHSI-UHFFFAOYSA-N
XLogP4.95
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide (CID 1176971) is 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide is O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1.
What is the InChIKey of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide?
The InChIKey is CWMNFAGFCBOHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2.
What are the key properties of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide?
1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide has a molecular weight of 519.09 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentylbenzene-1,4-disulfonamide is sourced from PubChem (CID 1176971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).