3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

C12H15ClN2O3S — CID 47305099

IUPAC3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c1-9(8-18-3)15(2)19(16,17)11-5-4-10(7-14)12(13)6-11/h4-6,9H,8H2,1-3H3
InChIKeyRFIDLPHKWKVEMI-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.87
Rot. Bonds5

About 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 47305099) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID47305099
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c1-9(8-18-3)15(2)19(16,17)11-5-4-10(7-14)12(13)6-11/h4-6,9H,8H2,1-3H3
InChIKeyRFIDLPHKWKVEMI-UHFFFAOYSA-N
XLogP1.87
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (CID 47305099) is 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is RFIDLPHKWKVEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-9(8-18-3)15(2)19(16,17)11-5-4-10(7-14)12(13)6-11/h4-6,9H,8H2,1-3H3.
What are the key properties of 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 47305099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).