4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide

C16H18ClNO4S — CID 14678261

IUPAC4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(O)(CO)c2ccccc2)ccc1Cl
InChIInChI=1S/C16H18ClNO4S/c1-12-9-14(7-8-15(12)17)23(21,22)18-10-16(20,11-19)13-5-3-2-4-6-13/h2-9,18-20H,10-11H2,1H3
InChIKeyBCDNWQWZYQOJQI-UHFFFAOYSA-N
MW355.84 g/mol
LogP1.81
Rot. Bonds6

About 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide

4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide (PubChem CID 14678261) has the molecular formula C16H18ClNO4S and a molecular weight of 355.84 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide
PubChem CID14678261
Molecular FormulaC16H18ClNO4S
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC Name4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(O)(CO)c2ccccc2)ccc1Cl
InChIInChI=1S/C16H18ClNO4S/c1-12-9-14(7-8-15(12)17)23(21,22)18-10-16(20,11-19)13-5-3-2-4-6-13/h2-9,18-20H,10-11H2,1H3
InChIKeyBCDNWQWZYQOJQI-UHFFFAOYSA-N
XLogP1.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide (CID 14678261) is 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(O)(CO)c2ccccc2)ccc1Cl.
What is the InChIKey of 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide?
The InChIKey is BCDNWQWZYQOJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S/c1-12-9-14(7-8-15(12)17)23(21,22)18-10-16(20,11-19)13-5-3-2-4-6-13/h2-9,18-20H,10-11H2,1H3.
What are the key properties of 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide?
4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide has a molecular weight of 355.84 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydroxy-2-phenylpropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 14678261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).