4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride

C18H22ClN3O3S — CID 119415914

IUPAC4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C18H21N3O3S.ClH/c22-18(21-13-4-11-19-12-14-21)15-7-9-17(10-8-15)25(23,24)20-16-5-2-1-3-6-16;/h1-3,5-10,19-20H,4,11-14H2;1H
InChIKeyPESFBSKJWKYPMH-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.34
Rot. Bonds4

About 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride

4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride (PubChem CID 119415914) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
PubChem CID119415914
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C18H21N3O3S.ClH/c22-18(21-13-4-11-19-12-14-21)15-7-9-17(10-8-15)25(23,24)20-16-5-2-1-3-6-16;/h1-3,5-10,19-20H,4,11-14H2;1H
InChIKeyPESFBSKJWKYPMH-UHFFFAOYSA-N
XLogP2.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701
N-[4-(1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide;hydrochloride
CID 119414705
4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
CID 119418280
4-(1,4-diazepane-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119417843
4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
CID 7040269
N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119417229
N-phenyl-4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 24660136
4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 56512192
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55976243
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55821678

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride (CID 119415914) is 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride is Cl.O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride?
The InChIKey is PESFBSKJWKYPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.ClH/c22-18(21-13-4-11-19-12-14-21)15-7-9-17(10-8-15)25(23,24)20-16-5-2-1-3-6-16;/h1-3,5-10,19-20H,4,11-14H2;1H.
What are the key properties of 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride?
4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride has a molecular weight of 395.91 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119415914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).