N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide

C14H21ClN2O4S2 — CID 124690418

IUPACN-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CN)c1
InChIInChI=1S/C14H21ClN2O4S2/c1-22(18,19)11-6-7-12(15)14(8-11)23(20,21)17-13-5-3-2-4-10(13)9-16/h6-8,10,13,17H,2-5,9,16H2,1H3/t10-,13-/m1/s1
InChIKeyOQMFFIBOHXHZFQ-ZWNOBZJWSA-N
MW380.92 g/mol
LogP1.54
Rot. Bonds5

About N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide

N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide (PubChem CID 124690418) has the molecular formula C14H21ClN2O4S2 and a molecular weight of 380.92 g/mol. Its IUPAC name is N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide
PubChem CID124690418
Molecular FormulaC14H21ClN2O4S2
Molecular Weight380.92 g/mol
Exact Mass380.06
IUPAC NameN-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CN)c1
InChIInChI=1S/C14H21ClN2O4S2/c1-22(18,19)11-6-7-12(15)14(8-11)23(20,21)17-13-5-3-2-4-10(13)9-16/h6-8,10,13,17H,2-5,9,16H2,1H3/t10-,13-/m1/s1
InChIKeyOQMFFIBOHXHZFQ-ZWNOBZJWSA-N
XLogP1.54
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2S)-2-(aminomethyl)cyclohexyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 124694470
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-methoxybenzenesulfonamide
CID 119986168
N-[2-(aminomethyl)cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 119986050
N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120711169
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide
CID 124698245
methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate
CID 124687158
N-[(1S,2S)-2-(aminomethyl)cyclopentyl]-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 124690616
N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119986216
N-[2-(aminomethyl)cyclohexyl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119986269
N-[2-(aminomethyl)cyclopentyl]-4-bromo-2-chlorobenzenesulfonamide;hydrochloride
CID 119985581
N-[2-(bromomethyl)cyclopentyl]-2,5-dichlorobenzenesulfonamide
CID 106367511
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide
CID 124698250

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide (CID 124690418) is N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CN)c1.
What is the InChIKey of N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide?
The InChIKey is OQMFFIBOHXHZFQ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H21ClN2O4S2/c1-22(18,19)11-6-7-12(15)14(8-11)23(20,21)17-13-5-3-2-4-10(13)9-16/h6-8,10,13,17H,2-5,9,16H2,1H3/t10-,13-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide?
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide has a molecular weight of 380.92 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 124690418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).