4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide

C12H12ClN3O4S — CID 106390737

IUPAC4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H12ClN3O4S/c1-15-5-4-9(8-15)7-14-21(19,20)10-2-3-11(13)12(6-10)16(17)18/h2-6,8,14H,7H2,1H3
InChIKeyMAWRUWMVKOOFLS-UHFFFAOYSA-N
MW329.77 g/mol
LogP2.07
Rot. Bonds5

About 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide

4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 106390737) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID106390737
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H12ClN3O4S/c1-15-5-4-9(8-15)7-14-21(19,20)10-2-3-11(13)12(6-10)16(17)18/h2-6,8,14H,7H2,1H3
InChIKeyMAWRUWMVKOOFLS-UHFFFAOYSA-N
XLogP2.07
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 52.07
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

3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106390739
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 61047273
3,4-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782569
4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61004535
4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
CID 108783391
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 62524044
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
2-chloro-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782630
4-chloro-3-nitro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 81170213

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide (CID 106390737) is 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide is Cn1ccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is MAWRUWMVKOOFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c1-15-5-4-9(8-15)7-14-21(19,20)10-2-3-11(13)12(6-10)16(17)18/h2-6,8,14H,7H2,1H3.
What are the key properties of 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 329.77 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106390737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).