5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C25H29ClN4O6S — CID 44587203

IUPAC5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1cccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)c1
InChIInChI=1S/C25H29ClN4O6S/c1-35-20-5-4-6-21(14-20)37(33,34)28-11-12-29(19(16-28)15-27-9-2-3-10-27)24(31)17-30-22-13-18(26)7-8-23(22)36-25(30)32/h4-8,13-14,19H,2-3,9-12,15-17H2,1H3
InChIKeyNNCHHNWYFLIOOY-UHFFFAOYSA-N
MW549.05 g/mol
LogP2.25
Rot. Bonds7

About 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 44587203) has the molecular formula C25H29ClN4O6S and a molecular weight of 549.05 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID44587203
Molecular FormulaC25H29ClN4O6S
Molecular Weight549.05 g/mol
Exact Mass548.15
IUPAC Name5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1cccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)c1
InChIInChI=1S/C25H29ClN4O6S/c1-35-20-5-4-6-21(14-20)37(33,34)28-11-12-29(19(16-28)15-27-9-2-3-10-27)24(31)17-30-22-13-18(26)7-8-23(22)36-25(30)32/h4-8,13-14,19H,2-3,9-12,15-17H2,1H3
InChIKeyNNCHHNWYFLIOOY-UHFFFAOYSA-N
XLogP2.25
TPSA105.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 44587203) is 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is COc1cccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)c1.
What is the InChIKey of 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is NNCHHNWYFLIOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O6S/c1-35-20-5-4-6-21(14-20)37(33,34)28-11-12-29(19(16-28)15-27-9-2-3-10-27)24(31)17-30-22-13-18(26)7-8-23(22)36-25(30)32/h4-8,13-14,19H,2-3,9-12,15-17H2,1H3.
What are the key properties of 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 549.05 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(3-methoxyphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 44587203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).