[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid

C31H37ClN2O8S — CID 67097952

IUPAC[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid
SMILESCC(C)Oc1cc(-c2ccc(CCCN(C[C@@H](O)c3cccc(Cl)c3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)CCCO
InChIInChI=1S/C31H37ClN2O8S/c1-21(2)42-29-19-24(13-14-27(29)30(37)33-43(40,41)17-5-16-35)23-11-9-22(10-12-23)6-4-15-34(31(38)39)20-28(36)25-7-3-8-26(32)18-25/h3,7-14,18-19,21,28,35-36H,4-6,15-17,20H2,1-2H3,(H,33,37)(H,38,39)/t28-/m1/s1
InChIKeyWEJQHQILGKLMFK-MUUNZHRXSA-N
MW633.16 g/mol
LogP4.88
Rot. Bonds15

About [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid

[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid (PubChem CID 67097952) has the molecular formula C31H37ClN2O8S and a molecular weight of 633.16 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid
PubChem CID67097952
Molecular FormulaC31H37ClN2O8S
Molecular Weight633.16 g/mol
Exact Mass632.20
IUPAC Name[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid
SMILESCC(C)Oc1cc(-c2ccc(CCCN(C[C@@H](O)c3cccc(Cl)c3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)CCCO
InChIInChI=1S/C31H37ClN2O8S/c1-21(2)42-29-19-24(13-14-27(29)30(37)33-43(40,41)17-5-16-35)23-11-9-22(10-12-23)6-4-15-34(31(38)39)20-28(36)25-7-3-8-26(32)18-25/h3,7-14,18-19,21,28,35-36H,4-6,15-17,20H2,1-2H3,(H,33,37)(H,38,39)/t28-/m1/s1
InChIKeyWEJQHQILGKLMFK-MUUNZHRXSA-N
XLogP4.88
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.16
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate
CID 91476061
2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid
CID 69103151
[(2R)-2-hydroxy-2-phenylethyl]-[2-[4-[3-propan-2-yloxy-4-(propan-2-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69103749
N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide
CID 67097176
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate
CID 91370198
2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
CID 67098253
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide
CID 69103728
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide
CID 11578018
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69104045
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91124193

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid?
The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid (CID 67097952) is [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid.
What is the SMILES notation for [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid?
The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid is CC(C)Oc1cc(-c2ccc(CCCN(C[C@@H](O)c3cccc(Cl)c3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)CCCO.
What is the InChIKey of [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid?
The InChIKey is WEJQHQILGKLMFK-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37ClN2O8S/c1-21(2)42-29-19-24(13-14-27(29)30(37)33-43(40,41)17-5-16-35)23-11-9-22(10-12-23)6-4-15-34(31(38)39)20-28(36)25-7-3-8-26(32)18-25/h3,7-14,18-19,21,28,35-36H,4-6,15-17,20H2,1-2H3,(H,33,37)(H,38,39)/t28-/m1/s1.
What are the key properties of [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid?
[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid has a molecular weight of 633.16 g/mol, XLogP of 4.88, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid is sourced from PubChem (CID 67097952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).