N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide

C15H14N4O4S — CID 18208576

IUPACN-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ccc([N+](=O)[O-])cc2C#N)c1
InChIInChI=1S/C15H14N4O4S/c1-24(22,23)18-13-4-2-3-11(7-13)10-17-15-6-5-14(19(20)21)8-12(15)9-16/h2-8,17-18H,10H2,1H3
InChIKeyREHFGLNMKDMKKV-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.45
Rot. Bonds6

About N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide

N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide (PubChem CID 18208576) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide
PubChem CID18208576
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC NameN-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ccc([N+](=O)[O-])cc2C#N)c1
InChIInChI=1S/C15H14N4O4S/c1-24(22,23)18-13-4-2-3-11(7-13)10-17-15-6-5-14(19(20)21)8-12(15)9-16/h2-8,17-18H,10H2,1H3
InChIKeyREHFGLNMKDMKKV-UHFFFAOYSA-N
XLogP2.45
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide
CID 46405263
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
CID 32884362
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
CID 133475329
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
CID 133285849

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide (CID 18208576) is N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CNc2ccc([N+](=O)[O-])cc2C#N)c1.
What is the InChIKey of N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide?
The InChIKey is REHFGLNMKDMKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-24(22,23)18-13-4-2-3-11(7-13)10-17-15-6-5-14(19(20)21)8-12(15)9-16/h2-8,17-18H,10H2,1H3.
What are the key properties of N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide?
N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide has a molecular weight of 346.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 18208576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).