N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride

C14H22Cl2N2O2S2 — CID 120711169

IUPACN-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride
SMILESCSc1ccc(S(=O)(=O)NC2CCCCC2CN)cc1Cl.Cl
InChIInChI=1S/C14H21ClN2O2S2.ClH/c1-20-14-7-6-11(8-12(14)15)21(18,19)17-13-5-3-2-4-10(13)9-16;/h6-8,10,13,17H,2-5,9,16H2,1H3;1H
InChIKeyQPESPXOIOJVVQZ-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.28
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride (PubChem CID 120711169) has the molecular formula C14H22Cl2N2O2S2 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride
PubChem CID120711169
Molecular FormulaC14H22Cl2N2O2S2
Molecular Weight385.38 g/mol
Exact Mass384.05
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride
SMILESCSc1ccc(S(=O)(=O)NC2CCCCC2CN)cc1Cl.Cl
InChIInChI=1S/C14H21ClN2O2S2.ClH/c1-20-14-7-6-11(8-12(14)15)21(18,19)17-13-5-3-2-4-10(13)9-16;/h6-8,10,13,17H,2-5,9,16H2,1H3;1H
InChIKeyQPESPXOIOJVVQZ-UHFFFAOYSA-N
XLogP3.28
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 119986050
methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate
CID 124687158
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 124690418
N-[2-(aminomethyl)cyclohexyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119986263
N-[2-(aminomethyl)cyclopentyl]-2-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120711069
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 119986255
N-[2-(aminomethyl)cyclohexyl]-3,5-difluorobenzenesulfonamide;hydrochloride
CID 119986072
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-[(1S,2S)-2-(aminomethyl)cyclopentyl]-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 124690616
N-[2-(aminomethyl)cyclohexyl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119986269
N-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylbenzenesulfonamide
CID 119986184
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 119985927

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride (CID 120711169) is N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride is CSc1ccc(S(=O)(=O)NC2CCCCC2CN)cc1Cl.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride?
The InChIKey is QPESPXOIOJVVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2.ClH/c1-20-14-7-6-11(8-12(14)15)21(18,19)17-13-5-3-2-4-10(13)9-16;/h6-8,10,13,17H,2-5,9,16H2,1H3;1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride has a molecular weight of 385.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120711169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).