4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

C11H12ClN3O5S — CID 104696881

IUPAC4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC1CNC(=O)C1
InChIInChI=1S/C11H12ClN3O5S/c1-6-2-8(12)9(15(17)18)4-10(6)21(19,20)14-7-3-11(16)13-5-7/h2,4,7,14H,3,5H2,1H3,(H,13,16)
InChIKeyUGGUJZWMDYJKSI-UHFFFAOYSA-N
MW333.75 g/mol
LogP0.72
Rot. Bonds4

About 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 104696881) has the molecular formula C11H12ClN3O5S and a molecular weight of 333.75 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
PubChem CID104696881
Molecular FormulaC11H12ClN3O5S
Molecular Weight333.75 g/mol
Exact Mass333.02
IUPAC Name4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC1CNC(=O)C1
InChIInChI=1S/C11H12ClN3O5S/c1-6-2-8(12)9(15(17)18)4-10(6)21(19,20)14-7-3-11(16)13-5-7/h2,4,7,14H,3,5H2,1H3,(H,13,16)
InChIKeyUGGUJZWMDYJKSI-UHFFFAOYSA-N
XLogP0.72
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 50.72
H-Bond Donors ≤ 52
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-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042814
4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 97307622
3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197698
2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197683
2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide
CID 63663528
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
2-methyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 105056081
3-amino-4-chloro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181167
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
5-amino-2,3-dimethyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181011
3-amino-4-methyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181069
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (CID 104696881) is 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC1CNC(=O)C1.
What is the InChIKey of 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is UGGUJZWMDYJKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5S/c1-6-2-8(12)9(15(17)18)4-10(6)21(19,20)14-7-3-11(16)13-5-7/h2,4,7,14H,3,5H2,1H3,(H,13,16).
What are the key properties of 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 333.75 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 104696881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).