N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide

C20H25ClN2O2S — CID 16890345

IUPACN-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(N2CCCCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O2S/c21-18-6-5-7-20(16-18)26(24,25)22-13-12-17-8-10-19(11-9-17)23-14-3-1-2-4-15-23/h5-11,16,22H,1-4,12-15H2
InChIKeyBKWQAFOUUWAKCZ-UHFFFAOYSA-N
MW392.95 g/mol
LogP4.24
Rot. Bonds6

About N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide

N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide (PubChem CID 16890345) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide
PubChem CID16890345
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC NameN-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(N2CCCCCC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O2S/c21-18-6-5-7-20(16-18)26(24,25)22-13-12-17-8-10-19(11-9-17)23-14-3-1-2-4-15-23/h5-11,16,22H,1-4,12-15H2
InChIKeyBKWQAFOUUWAKCZ-UHFFFAOYSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 61017413
N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890531
4-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16891081
4-methoxy-3,5-dimethyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890547
3-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 30329371
3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide
CID 110294516
N-[2-[4-(azepan-1-yl)phenyl]ethyl]thiophene-2-sulfonamide
CID 16890340
1-(3-chlorophenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]methanesulfonamide
CID 16890660
5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16890954
4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890546
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide (CID 16890345) is N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide is O=S(=O)(NCCc1ccc(N2CCCCCC2)cc1)c1cccc(Cl)c1.
What is the InChIKey of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide?
The InChIKey is BKWQAFOUUWAKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c21-18-6-5-7-20(16-18)26(24,25)22-13-12-17-8-10-19(11-9-17)23-14-3-1-2-4-15-23/h5-11,16,22H,1-4,12-15H2.
What are the key properties of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide?
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide has a molecular weight of 392.95 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 16890345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).