N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide

C19H21ClN2O4S2 — CID 154666238

IUPACN-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC(O)(CO)C1=NCCC(c2csc(-c3ccc(NS(C)(=O)=O)cc3Cl)c2)=C1
InChIInChI=1S/C19H21ClN2O4S2/c1-19(24,11-23)18-8-12(5-6-21-18)13-7-17(27-10-13)15-4-3-14(9-16(15)20)22-28(2,25)26/h3-4,7-10,22-24H,5-6,11H2,1-2H3
InChIKeyIJPLGVJHABQTKQ-UHFFFAOYSA-N
MW440.97 g/mol
LogP3.41
Rot. Bonds6

About N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide

N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 154666238) has the molecular formula C19H21ClN2O4S2 and a molecular weight of 440.97 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID154666238
Molecular FormulaC19H21ClN2O4S2
Molecular Weight440.97 g/mol
Exact Mass440.06
IUPAC NameN-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCC(O)(CO)C1=NCCC(c2csc(-c3ccc(NS(C)(=O)=O)cc3Cl)c2)=C1
InChIInChI=1S/C19H21ClN2O4S2/c1-19(24,11-23)18-8-12(5-6-21-18)13-7-17(27-10-13)15-4-3-14(9-16(15)20)22-28(2,25)26/h3-4,7-10,22-24H,5-6,11H2,1-2H3
InChIKeyIJPLGVJHABQTKQ-UHFFFAOYSA-N
XLogP3.41
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide (CID 154666238) is N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide is CC(O)(CO)C1=NCCC(c2csc(-c3ccc(NS(C)(=O)=O)cc3Cl)c2)=C1.
What is the InChIKey of N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is IJPLGVJHABQTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S2/c1-19(24,11-23)18-8-12(5-6-21-18)13-7-17(27-10-13)15-4-3-14(9-16(15)20)22-28(2,25)26/h3-4,7-10,22-24H,5-6,11H2,1-2H3.
What are the key properties of N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 440.97 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[6-(1,2-dihydroxypropan-2-yl)-2,3-dihydropyridin-4-yl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 154666238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).