N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide

C13H19N3O4S — CID 82845956

IUPACN-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-14-12-9-11(7-8-13(12)16(17)18)21(19,20)15-10-5-3-2-4-6-10/h7-10,14-15H,2-6H2,1H3
InChIKeyPDPVIOFIINMACL-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.25
Rot. Bonds5

About N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide

N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide (PubChem CID 82845956) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
PubChem CID82845956
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-14-12-9-11(7-8-13(12)16(17)18)21(19,20)15-10-5-3-2-4-6-10/h7-10,14-15H,2-6H2,1H3
InChIKeyPDPVIOFIINMACL-UHFFFAOYSA-N
XLogP2.25
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
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

3-(methylamino)-4-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 82845360
3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide
CID 82845654
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
N-cycloheptyl-3-nitrobenzenesulfonamide
CID 19203727
N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62149673
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
N-cycloheptyl-4-(methylamino)benzenesulfonamide
CID 15049673
N-cyclohexyl-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61222962
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide (CID 82845956) is N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide is CNc1cc(S(=O)(=O)NC2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The InChIKey is PDPVIOFIINMACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-14-12-9-11(7-8-13(12)16(17)18)21(19,20)15-10-5-3-2-4-6-10/h7-10,14-15H,2-6H2,1H3.
What are the key properties of N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide?
N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82845956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).