N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide

C18H17ClN2O3S2 — CID 53103011

IUPACN-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCC4)o3)s2)c(Cl)c1
InChIInChI=1S/C18H17ClN2O3S2/c1-11-5-6-14(13(19)9-11)21-26(22,23)17-8-7-16(25-17)15-10-20-18(24-15)12-3-2-4-12/h5-10,12,21H,2-4H2,1H3
InChIKeyRSRZWPPQLKPVKG-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.43
Rot. Bonds5

About N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide

N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide (PubChem CID 53103011) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
PubChem CID53103011
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC NameN-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCC4)o3)s2)c(Cl)c1
InChIInChI=1S/C18H17ClN2O3S2/c1-11-5-6-14(13(19)9-11)21-26(22,23)17-8-7-16(25-17)15-10-20-18(24-15)12-3-2-4-12/h5-10,12,21H,2-4H2,1H3
InChIKeyRSRZWPPQLKPVKG-UHFFFAOYSA-N
XLogP5.43
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide (CID 53103011) is N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCC4)o3)s2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide?
The InChIKey is RSRZWPPQLKPVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-11-5-6-14(13(19)9-11)21-26(22,23)17-8-7-16(25-17)15-10-20-18(24-15)12-3-2-4-12/h5-10,12,21H,2-4H2,1H3.
What are the key properties of N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide?
N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide has a molecular weight of 408.93 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 53103011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).