3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide

C29H31Cl3N2O3S — CID 90810101

IUPAC3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N(c1ccccc1)C1CCN(C2CCCCC2(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31Cl3N2O3S/c30-22-11-9-21(10-12-22)29(35)17-5-4-8-28(29)33-18-15-24(16-19-33)34(23-6-2-1-3-7-23)38(36,37)25-13-14-26(31)27(32)20-25/h1-3,6-7,9-14,20,24,28,35H,4-5,8,15-19H2
InChIKeyFRXSBZZOFRGYCO-UHFFFAOYSA-N
MW594.00 g/mol
LogP7.14
Rot. Bonds6

About 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide

3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide (PubChem CID 90810101) has the molecular formula C29H31Cl3N2O3S and a molecular weight of 594.00 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide
PubChem CID90810101
Molecular FormulaC29H31Cl3N2O3S
Molecular Weight594.00 g/mol
Exact Mass592.11
IUPAC Name3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N(c1ccccc1)C1CCN(C2CCCCC2(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31Cl3N2O3S/c30-22-11-9-21(10-12-22)29(35)17-5-4-8-28(29)33-18-15-24(16-19-33)34(23-6-2-1-3-7-23)38(36,37)25-13-14-26(31)27(32)20-25/h1-3,6-7,9-14,20,24,28,35H,4-5,8,15-19H2
InChIKeyFRXSBZZOFRGYCO-UHFFFAOYSA-N
XLogP7.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.00
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide (CID 90810101) is 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide is O=S(=O)(c1ccc(Cl)c(Cl)c1)N(c1ccccc1)C1CCN(C2CCCCC2(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide?
The InChIKey is FRXSBZZOFRGYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N2O3S/c30-22-11-9-21(10-12-22)29(35)17-5-4-8-28(29)33-18-15-24(16-19-33)34(23-6-2-1-3-7-23)38(36,37)25-13-14-26(31)27(32)20-25/h1-3,6-7,9-14,20,24,28,35H,4-5,8,15-19H2.
What are the key properties of 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide?
3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide has a molecular weight of 594.00 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 90810101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).