4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide

C16H15N5O4S — CID 34113168

IUPAC4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccnc(-n3cccn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4S/c1-12-3-4-14(10-15(12)21(22)23)26(24,25)19-11-13-5-7-17-16(9-13)20-8-2-6-18-20/h2-10,19H,11H2,1H3
InChIKeyIKCMTTRTNXLRKE-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.96
Rot. Bonds6

About 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide

4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide (PubChem CID 34113168) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
PubChem CID34113168
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccnc(-n3cccn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O4S/c1-12-3-4-14(10-15(12)21(22)23)26(24,25)19-11-13-5-7-17-16(9-13)20-8-2-6-18-20/h2-10,19H,11H2,1H3
InChIKeyIKCMTTRTNXLRKE-UHFFFAOYSA-N
XLogP1.96
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
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

4-methoxy-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 34113136
2-methyl-8-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]quinolin-4-amine
CID 133436604
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821
N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
5-methyl-4-nitro-2-pyrazol-1-ylpyridine
CID 83272029
N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 49457381
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
CID 55619928
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 100564076
2-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propan-2-amine
CID 62294663
2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide
CID 55914387

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide (CID 34113168) is 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccnc(-n3cccn3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is IKCMTTRTNXLRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-12-3-4-14(10-15(12)21(22)23)26(24,25)19-11-13-5-7-17-16(9-13)20-8-2-6-18-20/h2-10,19H,11H2,1H3.
What are the key properties of 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide?
4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 373.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 34113168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).