N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C23H25ClN4O4S — CID 3243479

IUPACN-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1
InChIInChI=1S/C23H25ClN4O4S/c1-15-4-7-19(24)14-21(15)27-10-12-28(13-11-27)23(29)18-5-8-20(9-6-18)26-33(30,31)22-16(2)25-32-17(22)3/h4-9,14,26H,10-13H2,1-3H3
InChIKeyNYNCEPBHHBFHEG-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.02
Rot. Bonds5

About N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 3243479) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID3243479
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC NameN-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1
InChIInChI=1S/C23H25ClN4O4S/c1-15-4-7-19(24)14-21(15)27-10-12-28(13-11-27)23(29)18-5-8-20(9-6-18)26-33(30,31)22-16(2)25-32-17(22)3/h4-9,14,26H,10-13H2,1-3H3
InChIKeyNYNCEPBHHBFHEG-UHFFFAOYSA-N
XLogP4.02
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 3243479) is N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1.
What is the InChIKey of N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is NYNCEPBHHBFHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-15-4-7-19(24)14-21(15)27-10-12-28(13-11-27)23(29)18-5-8-20(9-6-18)26-33(30,31)22-16(2)25-32-17(22)3/h4-9,14,26H,10-13H2,1-3H3.
What are the key properties of N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 489.00 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 3243479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).