3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide

C24H27Cl3N2O3S — CID 59299489

IUPAC3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(Cl)c(CC2CCN(C3CCCCC3)C2=O)c1Cl
InChIInChI=1S/C24H27Cl3N2O3S/c1-15-19(25)8-5-9-22(15)33(31,32)28-21-11-10-20(26)18(23(21)27)14-16-12-13-29(24(16)30)17-6-3-2-4-7-17/h5,8-11,16-17,28H,2-4,6-7,12-14H2,1H3
InChIKeyPXFABMDGQSALJQ-UHFFFAOYSA-N
MW529.92 g/mol
LogP6.48
Rot. Bonds6

About 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide

3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide (PubChem CID 59299489) has the molecular formula C24H27Cl3N2O3S and a molecular weight of 529.92 g/mol. Its IUPAC name is 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide
PubChem CID59299489
Molecular FormulaC24H27Cl3N2O3S
Molecular Weight529.92 g/mol
Exact Mass528.08
IUPAC Name3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(Cl)c(CC2CCN(C3CCCCC3)C2=O)c1Cl
InChIInChI=1S/C24H27Cl3N2O3S/c1-15-19(25)8-5-9-22(15)33(31,32)28-21-11-10-20(26)18(23(21)27)14-16-12-13-29(24(16)30)17-6-3-2-4-7-17/h5,8-11,16-17,28H,2-4,6-7,12-14H2,1H3
InChIKeyPXFABMDGQSALJQ-UHFFFAOYSA-N
XLogP6.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.92
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide (CID 59299489) is 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(Cl)c(CC2CCN(C3CCCCC3)C2=O)c1Cl.
What is the InChIKey of 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide?
The InChIKey is PXFABMDGQSALJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3N2O3S/c1-15-19(25)8-5-9-22(15)33(31,32)28-21-11-10-20(26)18(23(21)27)14-16-12-13-29(24(16)30)17-6-3-2-4-7-17/h5,8-11,16-17,28H,2-4,6-7,12-14H2,1H3.
What are the key properties of 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide?
3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 529.92 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,4-dichloro-3-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 59299489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).