N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide

C24H31N3O3S — CID 10741834

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NC(C)C)c1C
InChIInChI=1S/C24H31N3O3S/c1-15(2)13-19-11-12-20(22(14-19)25-16(3)4)21-9-7-8-10-23(21)31(28,29)27-24-17(5)18(6)26-30-24/h7-12,14-16,25,27H,13H2,1-6H3
InChIKeyQQJYYSGSVAWMIH-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.78
Rot. Bonds8

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide (PubChem CID 10741834) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide
PubChem CID10741834
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NC(C)C)c1C
InChIInChI=1S/C24H31N3O3S/c1-15(2)13-19-11-12-20(22(14-19)25-16(3)4)21-9-7-8-10-23(21)31(28,29)27-24-17(5)18(6)26-30-24/h7-12,14-16,25,27H,13H2,1-6H3
InChIKeyQQJYYSGSVAWMIH-UHFFFAOYSA-N
XLogP5.78
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide (CID 10741834) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NC(C)C)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide?
The InChIKey is QQJYYSGSVAWMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-15(2)13-19-11-12-20(22(14-19)25-16(3)4)21-9-7-8-10-23(21)31(28,29)27-24-17(5)18(6)26-30-24/h7-12,14-16,25,27H,13H2,1-6H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide has a molecular weight of 441.60 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)-2-(propan-2-ylamino)phenyl]benzenesulfonamide is sourced from PubChem (CID 10741834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).