Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

Name: Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₂₆N₂O₃S — CID 38838505

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACcyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1

InChIInChI=1S/C18H26N2O3S/c1-15-7-9-17(10-8-15)24(22,23)20-12-4-11-19(13-14-20)18(21)16-5-2-3-6-16/h7-10,16H,2-6,11-14H2,1H3

InChIKeyXGCJXYUBVXFIEJ-UHFFFAOYSA-N

MW350.48 g/mol

LogP2.41

Rot. Bonds3

About Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 38838505) has the molecular formula C₁₈H₂₆N₂O₃S and a molecular weight of 350.48 g/mol. Its IUPAC name is cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name	Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID	38838505
Molecular Formula	C₁₈H₂₆N₂O₃S
Molecular Weight	350.48 g/mol
Exact Mass	350.17
IUPAC Name	cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILES	Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1
InChI	InChI=1S/C18H26N2O3S/c1-15-7-9-17(10-8-15)24(22,23)20-12-4-11-19(13-14-20)18(21)16-5-2-3-6-16/h7-10,16H,2-6,11-14H2,1H3
InChIKey	XGCJXYUBVXFIEJ-UHFFFAOYSA-N
XLogP	2.41
TPSA	57.69 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.48
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?

The IUPAC name of Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 38838505) is cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?

The canonical SMILES for Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1.

What is the InChIKey of Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?

The InChIKey is XGCJXYUBVXFIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-15-7-9-17(10-8-15)24(22,23)20-12-4-11-19(13-14-20)18(21)16-5-2-3-6-16/h7-10,16H,2-6,11-14H2,1H3.

What are the key properties of Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?

Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 350.48 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38838505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 38838505 — identifiers, structure, computed properties (public domain)

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