N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide

C16H26N2O4S2 — CID 124698245

IUPACN-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2CN)c1
InChIInChI=1S/C16H26N2O4S2/c1-11-8-15(23(3,19)20)12(2)16(9-11)24(21,22)18-14-7-5-4-6-13(14)10-17/h8-9,13-14,18H,4-7,10,17H2,1-3H3/t13-,14+/m0/s1
InChIKeyMDXJZAGRUPQTDO-UONOGXRCSA-N
MW374.53 g/mol
LogP1.50
Rot. Bonds5

About N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide

N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide (PubChem CID 124698245) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide
PubChem CID124698245
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC NameN-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2CN)c1
InChIInChI=1S/C16H26N2O4S2/c1-11-8-15(23(3,19)20)12(2)16(9-11)24(21,22)18-14-7-5-4-6-13(14)10-17/h8-9,13-14,18H,4-7,10,17H2,1-3H3/t13-,14+/m0/s1
InChIKeyMDXJZAGRUPQTDO-UONOGXRCSA-N
XLogP1.50
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide
CID 124698250
N-[2-(aminomethyl)cyclohexyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119986461
N-[(1S,2S)-2-(aminomethyl)cyclohexyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 124694470
N-[2-(aminomethyl)cyclopentyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 119985791
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 124690418
N-[2-(aminomethyl)cyclopentyl]-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327839
N-[2-(aminomethyl)cyclohexyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119986263
N-[(1R,2R)-2-(aminomethyl)cyclopentyl]-2-fluoro-4-methylbenzenesulfonamide
CID 99850252
N-[2-(aminomethyl)cyclohexyl]-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119986113
N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 119985933
N-[(1S,2S)-2-(aminomethyl)cyclopentyl]-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 124690616
N-[2-(aminomethyl)cyclohexyl]-2-fluoro-3-methylbenzenesulfonamide;hydrochloride
CID 120711198

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide (CID 124698245) is N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide is Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2CN)c1.
What is the InChIKey of N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide?
The InChIKey is MDXJZAGRUPQTDO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N2O4S2/c1-11-8-15(23(3,19)20)12(2)16(9-11)24(21,22)18-14-7-5-4-6-13(14)10-17/h8-9,13-14,18H,4-7,10,17H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide?
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide has a molecular weight of 374.53 g/mol, XLogP of 1.50, 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)cyclohexyl]-2,5-dimethyl-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 124698245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).