4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine

C20H26N2O4S2 — CID 51133895

IUPAC4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2ccc(NCC3CCCC3)cc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C20H26N2O4S2/c1-27(23,24)18-11-12-19(20(13-18)28(2,25)26)22-17-9-7-16(8-10-17)21-14-15-5-3-4-6-15/h7-13,15,21-22H,3-6,14H2,1-2H3
InChIKeyBARPUXMHQYAPRU-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.84
Rot. Bonds7

About 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine

4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine (PubChem CID 51133895) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine
PubChem CID51133895
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2ccc(NCC3CCCC3)cc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C20H26N2O4S2/c1-27(23,24)18-11-12-19(20(13-18)28(2,25)26)22-17-9-7-16(8-10-17)21-14-15-5-3-4-6-15/h7-13,15,21-22H,3-6,14H2,1-2H3
InChIKeyBARPUXMHQYAPRU-UHFFFAOYSA-N
XLogP3.84
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Analyze 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine (CID 51133895) is 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine is CS(=O)(=O)c1ccc(Nc2ccc(NCC3CCCC3)cc2)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine?
The InChIKey is BARPUXMHQYAPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-27(23,24)18-11-12-19(20(13-18)28(2,25)26)22-17-9-7-16(8-10-17)21-14-15-5-3-4-6-15/h7-13,15,21-22H,3-6,14H2,1-2H3.
What are the key properties of 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine?
4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine has a molecular weight of 422.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2,4-bis(methylsulfonyl)phenyl]-1-N-(cyclopentylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 51133895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).