4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide

C17H17N3O5S — CID 39667571

IUPAC4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESO=C1CCCN1c1cccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17N3O5S/c21-17-5-2-10-19(17)15-4-1-3-13(11-15)12-18-26(24,25)16-8-6-14(7-9-16)20(22)23/h1,3-4,6-9,11,18H,2,5,10,12H2
InChIKeyRTQDYZAYHPIXOZ-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.20
Rot. Bonds6

About 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide

4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 39667571) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID39667571
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESO=C1CCCN1c1cccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17N3O5S/c21-17-5-2-10-19(17)15-4-1-3-13(11-15)12-18-26(24,25)16-8-6-14(7-9-16)20(22)23/h1,3-4,6-9,11,18H,2,5,10,12H2
InChIKeyRTQDYZAYHPIXOZ-UHFFFAOYSA-N
XLogP2.20
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.20
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-(naphthalen-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99599483
2,5-dichloro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 39667551
2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 26540010
1-[3-[(chloroamino)methyl]phenyl]pyrrolidin-2-one
CID 88577305
4-methoxy-2,5-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 94638093
1-[3-(methylaminomethyl)phenyl]piperidin-2-one
CID 63272190
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
2-methyl-5-nitro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635945
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26540045
N-[5-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100576928
N-(naphthalen-1-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 95045248

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide (CID 39667571) is 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide is O=C1CCCN1c1cccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is RTQDYZAYHPIXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-17-5-2-10-19(17)15-4-1-3-13(11-15)12-18-26(24,25)16-8-6-14(7-9-16)20(22)23/h1,3-4,6-9,11,18H,2,5,10,12H2.
What are the key properties of 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide?
4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 39667571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).