N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide

C15H13N3O4S — CID 44521252

IUPACN-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O4S/c1-11-2-8-14(9-3-11)23(21,22)17-15(10-16)12-4-6-13(7-5-12)18(19)20/h2-9,15,17H,1H3
InChIKeyNXHUQBUNBXZEEP-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.45
Rot. Bonds5

About N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide

N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 44521252) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID44521252
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O4S/c1-11-2-8-14(9-3-11)23(21,22)17-15(10-16)12-4-6-13(7-5-12)18(19)20/h2-9,15,17H,1H3
InChIKeyNXHUQBUNBXZEEP-UHFFFAOYSA-N
XLogP2.45
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.45
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-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
CID 8816308
N-[cyano-(2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 135070993
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
N-[cyano-(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71417579
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
3-acetyl-N-[cyano-(4-methylphenyl)methyl]benzenesulfonamide
CID 110664264

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide (CID 44521252) is N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C#N)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is NXHUQBUNBXZEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-11-2-8-14(9-3-11)23(21,22)17-15(10-16)12-4-6-13(7-5-12)18(19)20/h2-9,15,17H,1H3.
What are the key properties of N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 331.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 44521252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).