3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide

C13H17ClN2O2S — CID 115588788

IUPAC3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCC(C)C(C)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2S/c1-9(2)10(3)16(4)19(17,18)12-6-5-11(8-15)13(14)7-12/h5-7,9-10H,1-4H3
InChIKeyCUBRUYINDVHCKB-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.88
Rot. Bonds4

About 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide

3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 115588788) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
PubChem CID115588788
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCC(C)C(C)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2S/c1-9(2)10(3)16(4)19(17,18)12-6-5-11(8-15)13(14)7-12/h5-7,9-10H,1-4H3
InChIKeyCUBRUYINDVHCKB-UHFFFAOYSA-N
XLogP2.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-chloro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43569761
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
3-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43429214
2-chloro-5-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 80704707
N-(azetidin-3-yl)-3-chloro-4-cyano-N-methylbenzenesulfonamide
CID 113370449
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030
2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 115582147
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-chloro-4-cyano-N-(2,6-difluorophenyl)-N-methylbenzenesulfonamide
CID 51092863
3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (CID 115588788) is 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is CC(C)C(C)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is CUBRUYINDVHCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-9(2)10(3)16(4)19(17,18)12-6-5-11(8-15)13(14)7-12/h5-7,9-10H,1-4H3.
What are the key properties of 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 300.81 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115588788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).