2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide

C18H19N3O5S — CID 32682697

IUPAC2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESO=C(c1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C18H19N3O5S/c22-18(20-11-3-4-12-20)15-9-7-14(8-10-15)13-19-27(25,26)17-6-2-1-5-16(17)21(23)24/h1-2,5-10,19H,3-4,11-13H2
InChIKeyGRHSJYKXTISLAL-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.31
Rot. Bonds6

About 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide

2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide (PubChem CID 32682697) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
PubChem CID32682697
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESO=C(c1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C18H19N3O5S/c22-18(20-11-3-4-12-20)15-9-7-14(8-10-15)13-19-27(25,26)17-6-2-1-5-16(17)21(23)24/h1-2,5-10,19H,3-4,11-13H2
InChIKeyGRHSJYKXTISLAL-UHFFFAOYSA-N
XLogP2.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
2-(2-nitrophenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 18153736
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]naphthalene-2-sulfonamide
CID 8573229
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258386
5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide
CID 9314912
2-(2-methyl-3-nitroanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 29459287
N-[[4-(azepane-1-carbonyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 2213121
4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906632
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
2-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 141085915
2-phenyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906378

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide (CID 32682697) is 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide is O=C(c1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is GRHSJYKXTISLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-18(20-11-3-4-12-20)15-9-7-14(8-10-15)13-19-27(25,26)17-6-2-1-5-16(17)21(23)24/h1-2,5-10,19H,3-4,11-13H2.
What are the key properties of 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 32682697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).