N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

C14H21ClFN3O4S — CID 120711138

IUPACN-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(F)cc(S(=O)(=O)NC2CCCCC2CN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20FN3O4S.ClH/c1-9-12(15)6-11(7-14(9)18(19)20)23(21,22)17-13-5-3-2-4-10(13)8-16;/h6-7,10,13,17H,2-5,8,16H2,1H3;1H
InChIKeyMPPBCUZPYYQOSM-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.26
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120711138) has the molecular formula C14H21ClFN3O4S and a molecular weight of 381.86 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120711138
Molecular FormulaC14H21ClFN3O4S
Molecular Weight381.86 g/mol
Exact Mass381.09
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(F)cc(S(=O)(=O)NC2CCCCC2CN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20FN3O4S.ClH/c1-9-12(15)6-11(7-14(9)18(19)20)23(21,22)17-13-5-3-2-4-10(13)8-16;/h6-7,10,13,17H,2-5,8,16H2,1H3;1H
InChIKeyMPPBCUZPYYQOSM-UHFFFAOYSA-N
XLogP2.26
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.26
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

N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide
CID 119986443
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711144
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide
CID 99815993
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-[2-(aminomethyl)cyclohexyl]-3,5-difluorobenzenesulfonamide;hydrochloride
CID 119986072
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
N-[(1S,2S)-2-(aminomethyl)cyclopentyl]-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 124690616
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 99850284
N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 119986255
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 99850266

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (CID 120711138) is N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1c(F)cc(S(=O)(=O)NC2CCCCC2CN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is MPPBCUZPYYQOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O4S.ClH/c1-9-12(15)6-11(7-14(9)18(19)20)23(21,22)17-13-5-3-2-4-10(13)8-16;/h6-7,10,13,17H,2-5,8,16H2,1H3;1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 381.86 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120711138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).