4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide

C16H14ClN5O4S — CID 133397206

IUPAC4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide
SMILESCc1c(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1
InChIInChI=1S/C16H14ClN5O4S/c1-10-15(9-19-21(10)12-4-2-3-11(17)7-12)20-14-6-5-13(27(18,25)26)8-16(14)22(23)24/h2-9,20H,1H3,(H2,18,25,26)
InChIKeySEUYXAJWQJKEBK-UHFFFAOYSA-N
MW407.84 g/mol
LogP3.13
Rot. Bonds5

About 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide

4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 133397206) has the molecular formula C16H14ClN5O4S and a molecular weight of 407.84 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID133397206
Molecular FormulaC16H14ClN5O4S
Molecular Weight407.84 g/mol
Exact Mass407.05
IUPAC Name4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide
SMILESCc1c(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1
InChIInChI=1S/C16H14ClN5O4S/c1-10-15(9-19-21(10)12-4-2-3-11(17)7-12)20-14-6-5-13(27(18,25)26)8-16(14)22(23)24/h2-9,20H,1H3,(H2,18,25,26)
InChIKeySEUYXAJWQJKEBK-UHFFFAOYSA-N
XLogP3.13
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-3-nitropyridin-2-amine
CID 133397179
N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804190
3-chloro-N-(5-methyl-1-phenylpyrazol-4-yl)-5-nitropyridin-2-amine
CID 133387375
methyl 2-hydroxy-3-(2-nitro-4-sulfamoylanilino)benzoate
CID 108778443
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline
CID 42948748
N-[2-(3-chlorophenyl)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 39969212
3-nitro-4-(2-phenoxyanilino)benzenesulfonamide
CID 22730653
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6254805
3-nitro-4-[4-(piperidin-1-ylmethyl)anilino]benzenesulfonamide
CID 108776114
1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413085
2-chloro-4-methyl-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 9251273

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide (CID 133397206) is 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide is Cc1c(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is SEUYXAJWQJKEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O4S/c1-10-15(9-19-21(10)12-4-2-3-11(17)7-12)20-14-6-5-13(27(18,25)26)8-16(14)22(23)24/h2-9,20H,1H3,(H2,18,25,26).
What are the key properties of 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide?
4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 407.84 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133397206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).