2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide

C12H13ClN2O3S — CID 80704097

IUPAC2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NCC2CC(O)C2)c1
InChIInChI=1S/C12H13ClN2O3S/c13-11-2-1-8(6-14)5-12(11)19(17,18)15-7-9-3-10(16)4-9/h1-2,5,9-10,15-16H,3-4,7H2
InChIKeyWFDBYDGFMUKTMC-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.26
Rot. Bonds4

About 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide

2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide (PubChem CID 80704097) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
PubChem CID80704097
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NCC2CC(O)C2)c1
InChIInChI=1S/C12H13ClN2O3S/c13-11-2-1-8(6-14)5-12(11)19(17,18)15-7-9-3-10(16)4-9/h1-2,5,9-10,15-16H,3-4,7H2
InChIKeyWFDBYDGFMUKTMC-UHFFFAOYSA-N
XLogP1.26
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 106997288
3-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66007403
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
CID 114332498
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
2-chloro-5-cyano-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzenesulfonamide
CID 107389862
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
2-chloro-5-cyano-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 80704617
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
N-(3-bromopropyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704321
5-amino-2-chloro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119339
2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
CID 66007400

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide (CID 80704097) is 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide is N#Cc1ccc(Cl)c(S(=O)(=O)NCC2CC(O)C2)c1.
What is the InChIKey of 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide?
The InChIKey is WFDBYDGFMUKTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-11-2-1-8(6-14)5-12(11)19(17,18)15-7-9-3-10(16)4-9/h1-2,5,9-10,15-16H,3-4,7H2.
What are the key properties of 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide?
2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide has a molecular weight of 300.77 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 80704097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).