N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride

C13H19Cl2N3O4S — CID 120710284

IUPACN-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC2(CN)CCCC2)c1.Cl
InChIInChI=1S/C13H18ClN3O4S.ClH/c1-9-6-10(17(18)19)12(14)11(7-9)22(20,21)16-13(8-15)4-2-3-5-13;/h6-7,16H,2-5,8,15H2,1H3;1H
InChIKeyHAMSDCPPKZOKNQ-UHFFFAOYSA-N
MW384.29 g/mol
LogP2.53
Rot. Bonds5

About N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride

N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120710284) has the molecular formula C13H19Cl2N3O4S and a molecular weight of 384.29 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID120710284
Molecular FormulaC13H19Cl2N3O4S
Molecular Weight384.29 g/mol
Exact Mass383.05
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC2(CN)CCCC2)c1.Cl
InChIInChI=1S/C13H18ClN3O4S.ClH/c1-9-6-10(17(18)19)12(14)11(7-9)22(20,21)16-13(8-15)4-2-3-5-13;/h6-7,16H,2-5,8,15H2,1H3;1H
InChIKeyHAMSDCPPKZOKNQ-UHFFFAOYSA-N
XLogP2.53
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 52.53
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-[1-(aminomethyl)cyclopentyl]-4-fluoro-2-nitrobenzenesulfonamide
CID 63888008
N-[1-(aminomethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 63889192
N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120713189
N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120706813
N-[1-(aminomethyl)cyclopentyl]-2-ethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119981059
N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide
CID 63888405
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide
CID 120707340
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844866
N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 119980674
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710634
N-[1-(aminomethyl)cyclopentyl]-2-chloro-4-fluorobenzenesulfonamide;hydrochloride
CID 119980929

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride (CID 120710284) is N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC2(CN)CCCC2)c1.Cl.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is HAMSDCPPKZOKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S.ClH/c1-9-6-10(17(18)19)12(14)11(7-9)22(20,21)16-13(8-15)4-2-3-5-13;/h6-7,16H,2-5,8,15H2,1H3;1H.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride?
N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 384.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120710284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).