4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

C18H17Cl2N3O5S — CID 5049913

IUPAC4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C18H17Cl2N3O5S/c19-13-3-5-14(6-4-13)22(12-18(24)21-9-1-2-10-21)29(27,28)15-7-8-16(20)17(11-15)23(25)26/h3-8,11H,1-2,9-10,12H2
InChIKeyFNVJMYFRLDSYRJ-UHFFFAOYSA-N
MW458.32 g/mol
LogP3.72
Rot. Bonds6

About 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 5049913) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID5049913
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C18H17Cl2N3O5S/c19-13-3-5-14(6-4-13)22(12-18(24)21-9-1-2-10-21)29(27,28)15-7-8-16(20)17(11-15)23(25)26/h3-8,11H,1-2,9-10,12H2
InChIKeyFNVJMYFRLDSYRJ-UHFFFAOYSA-N
XLogP3.72
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 51671961
4-chloro-N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296448
4-chloro-N-(4-methoxyphenyl)-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 25376534
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide
CID 86886982
N-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1120526
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
N-(3-chlorophenyl)-4-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1318370
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
N-(4-methoxyphenyl)-4-methyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51344859
4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2229651

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 5049913) is 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is FNVJMYFRLDSYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c19-13-3-5-14(6-4-13)22(12-18(24)21-9-1-2-10-21)29(27,28)15-7-8-16(20)17(11-15)23(25)26/h3-8,11H,1-2,9-10,12H2.
What are the key properties of 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 458.32 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-3-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 5049913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).