N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide

C12H17ClN2O2S — CID 113411813

IUPACN-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC1(N)CCC1
InChIInChI=1S/C12H17ClN2O2S/c1-9-10(13)4-2-5-11(9)18(16,17)15-8-12(14)6-3-7-12/h2,4-5,15H,3,6-8,14H2,1H3
InChIKeyXHCONGDXDMHTKD-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.81
Rot. Bonds4

About N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide

N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide (PubChem CID 113411813) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide
PubChem CID113411813
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC NameN-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC1(N)CCC1
InChIInChI=1S/C12H17ClN2O2S/c1-9-10(13)4-2-5-11(9)18(16,17)15-8-12(14)6-3-7-12/h2,4-5,15H,3,6-8,14H2,1H3
InChIKeyXHCONGDXDMHTKD-UHFFFAOYSA-N
XLogP1.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-aminocyclobutyl)methyl]-3-chloro-2-fluorobenzenesulfonamide
CID 113411801
3-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzenesulfonamide
CID 65122114
3-chloro-2-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 39628447
N-(1-adamantylmethyl)-3-chloro-2-methylbenzenesulfonamide
CID 24891141
N-[(1-aminocycloheptyl)methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119998536
N-(2-aminopropyl)-3-chloro-2-methylbenzenesulfonamide
CID 63731915
ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-methylbenzenesulfonamide;hydrochloride
CID 119958709
N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088835
N-[(1-aminocyclohexyl)methyl]-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 119958821
3-chloro-N-[[(3S)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]-2-methylbenzenesulfonamide
CID 97066205
N-(2-aminobutyl)-3-chloro-2-methylbenzenesulfonamide
CID 55231263

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide (CID 113411813) is N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NCC1(N)CCC1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide?
The InChIKey is XHCONGDXDMHTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-9-10(13)4-2-5-11(9)18(16,17)15-8-12(14)6-3-7-12/h2,4-5,15H,3,6-8,14H2,1H3.
What are the key properties of N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide?
N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide has a molecular weight of 288.80 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-3-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 113411813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).