N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C18H27N3O5S — CID 2829409

IUPACN,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O5S/c1-3-5-11-19(12-6-4-2)27(25,26)15-9-10-16(17(14-15)21(23)24)20-13-7-8-18(20)22/h9-10,14H,3-8,11-13H2,1-2H3
InChIKeyCXDFDUMRWRURSV-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.31
Rot. Bonds10

About N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 2829409) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID2829409
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC NameN,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O5S/c1-3-5-11-19(12-6-4-2)27(25,26)15-9-10-16(17(14-15)21(23)24)20-13-7-8-18(20)22/h9-10,14H,3-8,11-13H2,1-2H3
InChIKeyCXDFDUMRWRURSV-UHFFFAOYSA-N
XLogP3.31
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.31
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

3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide
CID 3092847
3-Nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonohydrazide
CID 2865744
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
CB29 (derivative 14)
CID 28020013
1-[2-Nitro-4-(piperidylsulfonyl)phenyl]pyrrolidin-2-one
CID 2829410
3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide
CID 3119447
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N,N-dipropylpiperidine-4-carboxamide
CID 24685916
4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 24979335
2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 24982773
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 25163691

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 2829409) is N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is CXDFDUMRWRURSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-5-11-19(12-6-4-2)27(25,26)15-9-10-16(17(14-15)21(23)24)20-13-7-8-18(20)22/h9-10,14H,3-8,11-13H2,1-2H3.
What are the key properties of N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 2829409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).