N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide

C15H23N3O5S — CID 120607272

IUPACN-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC2(CN)CCCCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-11-5-3-4-8-15(11,10-16)17-24(21,22)12-6-7-13(18(19)20)14(9-12)23-2/h6-7,9,11,17H,3-5,8,10,16H2,1-2H3
InChIKeyWONPABGAASEUGQ-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.79
Rot. Bonds6

About N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide

N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide (PubChem CID 120607272) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
PubChem CID120607272
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC NameN-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC2(CN)CCCCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-11-5-3-4-8-15(11,10-16)17-24(21,22)12-6-7-13(18(19)20)14(9-12)23-2/h6-7,9,11,17H,3-5,8,10,16H2,1-2H3
InChIKeyWONPABGAASEUGQ-UHFFFAOYSA-N
XLogP1.79
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.79
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

N-[1-(aminomethyl)-2-methylcyclohexyl]-3,4-dimethoxybenzenesulfonamide
CID 120607480
N-[1-(aminomethyl)-2-methylcyclohexyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 120607479
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
CID 120607134
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxythiophene-2-sulfonamide
CID 120607191
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119983591
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-ethylbenzenesulfonamide;hydrochloride
CID 120607414
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119983590
4-[[1-(aminomethyl)-2-methylcyclohexyl]sulfamoyl]benzamide
CID 120607111
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 120607231
1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine
CID 106749960
N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119960042
N-[1-(aminomethyl)-2-methylcyclohexyl]pyridine-3-sulfonamide;hydrochloride
CID 120607244

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide (CID 120607272) is N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide is COc1cc(S(=O)(=O)NC2(CN)CCCCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is WONPABGAASEUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-11-5-3-4-8-15(11,10-16)17-24(21,22)12-6-7-13(18(19)20)14(9-12)23-2/h6-7,9,11,17H,3-5,8,10,16H2,1-2H3.
What are the key properties of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide?
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 357.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 120607272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).