N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide

C25H29ClN4O4S — CID 15991011

IUPACN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C25H29ClN4O4S/c1-17-5-9-22(10-6-17)30(35(32,33)25-19(3)27-34-20(25)4)16-24(31)29-13-11-28(12-14-29)23-15-21(26)8-7-18(23)2/h5-10,15H,11-14,16H2,1-4H3
InChIKeyIVKSODRHMXZNMM-UHFFFAOYSA-N
MW517.05 g/mol
LogP4.11
Rot. Bonds6

About N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide (PubChem CID 15991011) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide
PubChem CID15991011
Molecular FormulaC25H29ClN4O4S
Molecular Weight517.05 g/mol
Exact Mass516.16
IUPAC NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C25H29ClN4O4S/c1-17-5-9-22(10-6-17)30(35(32,33)25-19(3)27-34-20(25)4)16-24(31)29-13-11-28(12-14-29)23-15-21(26)8-7-18(23)2/h5-10,15H,11-14,16H2,1-4H3
InChIKeyIVKSODRHMXZNMM-UHFFFAOYSA-N
XLogP4.11
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide (CID 15991011) is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide is Cc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide?
The InChIKey is IVKSODRHMXZNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c1-17-5-9-22(10-6-17)30(35(32,33)25-19(3)27-34-20(25)4)16-24(31)29-13-11-28(12-14-29)23-15-21(26)8-7-18(23)2/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide?
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide has a molecular weight of 517.05 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethyl-N-(4-methylphenyl)-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 15991011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).