3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide

C27H27BrCl2N2O4S — CID 166348509

IUPAC3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide
SMILESO=C(N[C@@H](CO)c1cc(Cl)cc(Br)c1)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H27BrCl2N2O4S/c28-22-13-21(14-23(29)16-22)25(17-33)31-27(34)20-6-7-24(30)26(15-20)37(35,36)32-10-8-19(9-11-32)12-18-4-2-1-3-5-18/h1-7,13-16,19,25,33H,8-12,17H2,(H,31,34)/t25-/m0/s1
InChIKeySIFQYMXWYOQMEJ-VWLOTQADSA-N
MW626.40 g/mol
LogP5.86
Rot. Bonds8

About 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide

3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide (PubChem CID 166348509) has the molecular formula C27H27BrCl2N2O4S and a molecular weight of 626.40 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide
PubChem CID166348509
Molecular FormulaC27H27BrCl2N2O4S
Molecular Weight626.40 g/mol
Exact Mass624.03
IUPAC Name3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide
SMILESO=C(N[C@@H](CO)c1cc(Cl)cc(Br)c1)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H27BrCl2N2O4S/c28-22-13-21(14-23(29)16-22)25(17-33)31-27(34)20-6-7-24(30)26(15-20)37(35,36)32-10-8-19(9-11-32)12-18-4-2-1-3-5-18/h1-7,13-16,19,25,33H,8-12,17H2,(H,31,34)/t25-/m0/s1
InChIKeySIFQYMXWYOQMEJ-VWLOTQADSA-N
XLogP5.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.40
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide (CID 166348509) is 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide is O=C(N[C@@H](CO)c1cc(Cl)cc(Br)c1)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide?
The InChIKey is SIFQYMXWYOQMEJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27BrCl2N2O4S/c28-22-13-21(14-23(29)16-22)25(17-33)31-27(34)20-6-7-24(30)26(15-20)37(35,36)32-10-8-19(9-11-32)12-18-4-2-1-3-5-18/h1-7,13-16,19,25,33H,8-12,17H2,(H,31,34)/t25-/m0/s1.
What are the key properties of 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide?
3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide has a molecular weight of 626.40 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)sulfonyl-N-[(1R)-1-(3-bromo-5-chlorophenyl)-2-hydroxyethyl]-4-chlorobenzamide is sourced from PubChem (CID 166348509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).