[1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone

C17H11ClN2O5S — CID 134092269

IUPAC[1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone
SMILESO=C(c1ccn(S(=O)(=O)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H11ClN2O5S/c18-16-10-13(20(22)23)6-7-15(16)17(21)12-8-9-19(11-12)26(24,25)14-4-2-1-3-5-14/h1-11H
InChIKeyZRQUFEZGQQQOFQ-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.52
Rot. Bonds5

About [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone

[1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone (PubChem CID 134092269) has the molecular formula C17H11ClN2O5S and a molecular weight of 390.80 g/mol. Its IUPAC name is [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone
PubChem CID134092269
Molecular FormulaC17H11ClN2O5S
Molecular Weight390.80 g/mol
Exact Mass390.01
IUPAC Name[1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone
SMILESO=C(c1ccn(S(=O)(=O)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H11ClN2O5S/c18-16-10-13(20(22)23)6-7-15(16)17(21)12-8-9-19(11-12)26(24,25)14-4-2-1-3-5-14/h1-11H
InChIKeyZRQUFEZGQQQOFQ-UHFFFAOYSA-N
XLogP3.52
TPSA99.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.52
H-Bond Donors ≤ 50
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

potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
2-chloro-N-(4-chlorophenyl)sulfonyl-4-nitrobenzamide;N-(4-chlorophenyl)sulfonylbenzamide
CID 11239298
(2-chloro-4-nitrophenyl)-(furan-2-yl)methanone
CID 18967626
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-chloro-4-nitrobenzamide
CID 16825756
4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole
CID 141182259
(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 71669801
2-chloro-N-methyl-4-nitro-N-phenylbenzamide
CID 799115
methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate
CID 67314034
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone?
The IUPAC name of [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone (CID 134092269) is [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone.
What is the SMILES notation for [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone?
The canonical SMILES for [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone is O=C(c1ccn(S(=O)(=O)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone?
The InChIKey is ZRQUFEZGQQQOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O5S/c18-16-10-13(20(22)23)6-7-15(16)17(21)12-8-9-19(11-12)26(24,25)14-4-2-1-3-5-14/h1-11H.
What are the key properties of [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone?
[1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone has a molecular weight of 390.80 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)pyrrol-3-yl]-(2-chloro-4-nitrophenyl)methanone is sourced from PubChem (CID 134092269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).