N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

C14H21N3O4S — CID 119985933

IUPACN-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NC2CCCC2CN)c1C
InChIInChI=1S/C14H21N3O4S/c1-9-6-12(17(18)19)7-14(10(9)2)22(20,21)16-13-5-3-4-11(13)8-15/h6-7,11,13,16H,3-5,8,15H2,1-2H3
InChIKeyMELGICPQVONDGK-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.62
Rot. Bonds5

About N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide

N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 119985933) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID119985933
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NC2CCCC2CN)c1C
InChIInChI=1S/C14H21N3O4S/c1-9-6-12(17(18)19)7-14(10(9)2)22(20,21)16-13-5-3-4-11(13)8-15/h6-7,11,13,16H,3-5,8,15H2,1-2H3
InChIKeyMELGICPQVONDGK-UHFFFAOYSA-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-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 103835995
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711144
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 99850266
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide
CID 124698250
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide
CID 99815993
N-[2-(aminomethyl)cyclopentyl]-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327839
N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119986216
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide
CID 124698245
N-[(1S,2S)-2-(aminomethyl)cyclohexyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 124694470
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 119985933) is N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NC2CCCC2CN)c1C.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is MELGICPQVONDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9-6-12(17(18)19)7-14(10(9)2)22(20,21)16-13-5-3-4-11(13)8-15/h6-7,11,13,16H,3-5,8,15H2,1-2H3.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-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-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 119985933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).