4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide

C12H11ClN2O5S — CID 62524044

IUPAC4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H11ClN2O5S/c1-8-2-3-9(20-8)7-14-21(18,19)10-4-5-11(13)12(6-10)15(16)17/h2-6,14H,7H2,1H3
InChIKeyILSKVBHBQNAOMC-UHFFFAOYSA-N
MW330.75 g/mol
LogP2.63
Rot. Bonds5

About 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide

4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 62524044) has the molecular formula C12H11ClN2O5S and a molecular weight of 330.75 g/mol. Its IUPAC name is 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID62524044
Molecular FormulaC12H11ClN2O5S
Molecular Weight330.75 g/mol
Exact Mass330.01
IUPAC Name4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H11ClN2O5S/c1-8-2-3-9(20-8)7-14-21(18,19)10-4-5-11(13)12(6-10)15(16)17/h2-6,14H,7H2,1H3
InChIKeyILSKVBHBQNAOMC-UHFFFAOYSA-N
XLogP2.63
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 52.63
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

2-chloro-N-[(5-methylfuran-2-yl)methyl]pyridine-4-sulfonamide
CID 62524558
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-3-nitro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 81170213
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 61047273
4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 106390737
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
4-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 55081647
N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 64584740
3-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 25039893
N-[(5-methylfuran-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 39855189
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide (CID 62524044) is 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is ILSKVBHBQNAOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S/c1-8-2-3-9(20-8)7-14-21(18,19)10-4-5-11(13)12(6-10)15(16)17/h2-6,14H,7H2,1H3.
What are the key properties of 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 330.75 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62524044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).