4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide

C14H19N3O4S — CID 9070448

IUPAC4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/CCC[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4S/c1-10-4-3-5-12(8-10)15-16-22(20,21)13-7-6-11(2)14(9-13)17(18)19/h6-7,9-10,16H,3-5,8H2,1-2H3/b15-12-/t10-/m0/s1
InChIKeyOUMZVWVCPWRRIV-RYPPMWICSA-N
MW325.39 g/mol
LogP2.75
Rot. Bonds4

About 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide

4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide (PubChem CID 9070448) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide
PubChem CID9070448
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/CCC[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4S/c1-10-4-3-5-12(8-10)15-16-22(20,21)13-7-6-11(2)14(9-13)17(18)19/h6-7,9-10,16H,3-5,8H2,1-2H3/b15-12-/t10-/m0/s1
InChIKeyOUMZVWVCPWRRIV-RYPPMWICSA-N
XLogP2.75
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]benzenesulfonamide
CID 27511993
N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 46803826
N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7529719
N-[(3-methylcyclohexylidene)amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 4122087
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
4-methyl-3-nitro-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzenesulfonamide
CID 3672459
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
CID 80662439
4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide
CID 42912401
4-methyl-3-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]benzenesulfonamide
CID 7955359
4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
CID 16796268
4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide (CID 9070448) is 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2/CCC[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide?
The InChIKey is OUMZVWVCPWRRIV-RYPPMWICSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-10-4-3-5-12(8-10)15-16-22(20,21)13-7-6-11(2)14(9-13)17(18)19/h6-7,9-10,16H,3-5,8H2,1-2H3/b15-12-/t10-/m0/s1.
What are the key properties of 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide?
4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide has a molecular weight of 325.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9070448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).