2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide

C27H29Cl2N3O5S — CID 98399123

IUPAC2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)ccc2C)cc1
InChIInChI=1S/C27H29Cl2N3O5S/c1-16(2)13-24(31-26(33)22-12-6-18(28)14-23(22)29)27(34)30-20-7-5-17(3)25(15-20)38(35,36)32-19-8-10-21(37-4)11-9-19/h5-12,14-16,24,32H,13H2,1-4H3,(H,30,34)(H,31,33)/t24-/m0/s1
InChIKeyXKEUPVACUHOLBJ-DEOSSOPVSA-N
MW578.52 g/mol
LogP5.89
Rot. Bonds10

About 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide

2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 98399123) has the molecular formula C27H29Cl2N3O5S and a molecular weight of 578.52 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID98399123
Molecular FormulaC27H29Cl2N3O5S
Molecular Weight578.52 g/mol
Exact Mass577.12
IUPAC Name2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)ccc2C)cc1
InChIInChI=1S/C27H29Cl2N3O5S/c1-16(2)13-24(31-26(33)22-12-6-18(28)14-23(22)29)27(34)30-20-7-5-17(3)25(15-20)38(35,36)32-19-8-10-21(37-4)11-9-19/h5-12,14-16,24,32H,13H2,1-4H3,(H,30,34)(H,31,33)/t24-/m0/s1
InChIKeyXKEUPVACUHOLBJ-DEOSSOPVSA-N
XLogP5.89
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 98399123) is 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)ccc2C)cc1.
What is the InChIKey of 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is XKEUPVACUHOLBJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29Cl2N3O5S/c1-16(2)13-24(31-26(33)22-12-6-18(28)14-23(22)29)27(34)30-20-7-5-17(3)25(15-20)38(35,36)32-19-8-10-21(37-4)11-9-19/h5-12,14-16,24,32H,13H2,1-4H3,(H,30,34)(H,31,33)/t24-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide?
2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 578.52 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(2S)-1-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylanilino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 98399123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).