3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide

C18H22ClN3O2S — CID 3406162

IUPAC3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCCCC1
InChIInChI=1S/C18H22ClN3O2S/c19-15-7-3-4-8-17(15)21-25(23,24)14-9-10-18(16(20)13-14)22-11-5-1-2-6-12-22/h3-4,7-10,13,21H,1-2,5-6,11-12,20H2
InChIKeyGODMAVWAPALKBA-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.10
Rot. Bonds4

About 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide

3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide (PubChem CID 3406162) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide
PubChem CID3406162
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCCCC1
InChIInChI=1S/C18H22ClN3O2S/c19-15-7-3-4-8-17(15)21-25(23,24)14-9-10-18(16(20)13-14)22-11-5-1-2-6-12-22/h3-4,7-10,13,21H,1-2,5-6,11-12,20H2
InChIKeyGODMAVWAPALKBA-UHFFFAOYSA-N
XLogP4.10
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide (CID 3406162) is 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide is Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCCCC1.
What is the InChIKey of 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide?
The InChIKey is GODMAVWAPALKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c19-15-7-3-4-8-17(15)21-25(23,24)14-9-10-18(16(20)13-14)22-11-5-1-2-6-12-22/h3-4,7-10,13,21H,1-2,5-6,11-12,20H2.
What are the key properties of 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide?
3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide has a molecular weight of 379.91 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(azepan-1-yl)-N-(2-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 3406162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).