N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide

C14H21N3O4S — CID 99850266

IUPACN-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N[C@@H]2CCC[C@H]2CN)c1C
InChIInChI=1S/C14H21N3O4S/c1-9-6-7-13(17(18)19)14(10(9)2)22(20,21)16-12-5-3-4-11(12)8-15/h6-7,11-12,16H,3-5,8,15H2,1-2H3/t11-,12+/m0/s1
InChIKeyKHVNLTHVDRRRBT-NWDGAFQWSA-N
MW327.41 g/mol
LogP1.62
Rot. Bonds5

About N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide

N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide (PubChem CID 99850266) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
PubChem CID99850266
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC NameN-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N[C@@H]2CCC[C@H]2CN)c1C
InChIInChI=1S/C14H21N3O4S/c1-9-6-7-13(17(18)19)14(10(9)2)22(20,21)16-12-5-3-4-11(12)8-15/h6-7,11-12,16H,3-5,8,15H2,1-2H3/t11-,12+/m0/s1
InChIKeyKHVNLTHVDRRRBT-NWDGAFQWSA-N
XLogP1.62
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.62
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-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 99850284
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711144
N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 119985933
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-[2-(aminomethyl)cyclopentyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 119985791
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119981515
N-[(1S,2S)-2-(aminomethyl)cyclohexyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 124694470
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119968157
N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119983426

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide (CID 99850266) is N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N[C@@H]2CCC[C@H]2CN)c1C.
What is the InChIKey of N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide?
The InChIKey is KHVNLTHVDRRRBT-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9-6-7-13(17(18)19)14(10(9)2)22(20,21)16-12-5-3-4-11(12)8-15/h6-7,11-12,16H,3-5,8,15H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide?
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 99850266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).