4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride

C17H21ClN4O4S — CID 22272566

IUPAC4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCCNCC1
InChIInChI=1S/C17H20N4O4S.ClH/c22-21(23)17-13-15(26(24,25)19-14-5-2-1-3-6-14)7-8-16(17)20-11-4-9-18-10-12-20;/h1-3,5-8,13,18-19H,4,9-12H2;1H
InChIKeyREESKWQUUSBTCO-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.62
Rot. Bonds5

About 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride

4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride (PubChem CID 22272566) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
PubChem CID22272566
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Name4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCCNCC1
InChIInChI=1S/C17H20N4O4S.ClH/c22-21(23)17-13-15(26(24,25)19-14-5-2-1-3-6-14)7-8-16(17)20-11-4-9-18-10-12-20;/h1-3,5-8,13,18-19H,4,9-12H2;1H
InChIKeyREESKWQUUSBTCO-UHFFFAOYSA-N
XLogP2.62
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride
CID 22272495
3-amino-N-phenyl-4-piperazin-1-ylbenzenesulfonamide
CID 22272481
1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)
CID 23403357
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 9186405
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
N-(3-piperazin-1-ylphenyl)benzenesulfonamide
CID 11849196
N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 174436859
4-[2-(furan-2-yl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 133347046
4-(1,4-diazepan-1-yl)-N-(4-methylphenyl)naphthalene-1-sulfonamide
CID 10159893
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride (CID 22272566) is 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride?
The InChIKey is REESKWQUUSBTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S.ClH/c22-21(23)17-13-15(26(24,25)19-14-5-2-1-3-6-14)7-8-16(17)20-11-4-9-18-10-12-20;/h1-3,5-8,13,18-19H,4,9-12H2;1H.
What are the key properties of 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride?
4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride has a molecular weight of 412.90 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 22272566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).