N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide

C27H31ClN2O5S — CID 95389641

IUPACN-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(C[C@H](O)CN1CCC(O)(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31ClN2O5S/c1-35-26-10-6-5-9-25(26)30(36(33,34)24-7-3-2-4-8-24)20-23(31)19-29-17-15-27(32,16-18-29)21-11-13-22(28)14-12-21/h2-14,23,31-32H,15-20H2,1H3/t23-/m1/s1
InChIKeyCAYWPYIINGNRKT-HSZRJFAPSA-N
MW531.07 g/mol
LogP3.89
Rot. Bonds9

About N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide

N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 95389641) has the molecular formula C27H31ClN2O5S and a molecular weight of 531.07 g/mol. Its IUPAC name is N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID95389641
Molecular FormulaC27H31ClN2O5S
Molecular Weight531.07 g/mol
Exact Mass530.16
IUPAC NameN-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(C[C@H](O)CN1CCC(O)(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31ClN2O5S/c1-35-26-10-6-5-9-25(26)30(36(33,34)24-7-3-2-4-8-24)20-23(31)19-29-17-15-27(32,16-18-29)21-11-13-22(28)14-12-21/h2-14,23,31-32H,15-20H2,1H3/t23-/m1/s1
InChIKeyCAYWPYIINGNRKT-HSZRJFAPSA-N
XLogP3.89
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.07
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3152323
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1125478
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6549429
N-[(2R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1367443
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium
CID 3431498
N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 1125517
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride
CID 44657756
N-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1149874
N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6964073
N-[2-hydroxy-3-(2-methylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 4598465
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride
CID 44657317

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 95389641) is N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1N(C[C@H](O)CN1CCC(O)(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is CAYWPYIINGNRKT-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31ClN2O5S/c1-35-26-10-6-5-9-25(26)30(36(33,34)24-7-3-2-4-8-24)20-23(31)19-29-17-15-27(32,16-18-29)21-11-13-22(28)14-12-21/h2-14,23,31-32H,15-20H2,1H3/t23-/m1/s1.
What are the key properties of N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide?
N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 531.07 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 95389641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).