[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid

C23H22ClNO4S — CID 69053548

IUPAC[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid
SMILESO=C(O)N(CCc1ccc(Sc2ccc(O)cc2)cc1)C[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C23H22ClNO4S/c24-18-3-1-2-17(14-18)22(27)15-25(23(28)29)13-12-16-4-8-20(9-5-16)30-21-10-6-19(26)7-11-21/h1-11,14,22,26-27H,12-13,15H2,(H,28,29)/t22-/m0/s1
InChIKeyDNSKNSFFFNRBQK-QFIPXVFZSA-N
MW443.95 g/mol
LogP5.45
Rot. Bonds8

About [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid

[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid (PubChem CID 69053548) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid
PubChem CID69053548
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Name[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid
SMILESO=C(O)N(CCc1ccc(Sc2ccc(O)cc2)cc1)C[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C23H22ClNO4S/c24-18-3-1-2-17(14-18)22(27)15-25(23(28)29)13-12-16-4-8-20(9-5-16)30-21-10-6-19(26)7-11-21/h1-11,14,22,26-27H,12-13,15H2,(H,28,29)/t22-/m0/s1
InChIKeyDNSKNSFFFNRBQK-QFIPXVFZSA-N
XLogP5.45
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid
CID 69052441
[(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69053798
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 90791053
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid
CID 87673747
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid
CID 91169717
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
(1R)-2-[benzyl-[2-(4-bromophenyl)ethyl]amino]-1-(3-chlorophenyl)ethanol
CID 24822638
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
CID 69057588
4-[(2R)-2-[bis[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenol
CID 18645339
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
CID 24823129

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid?
The IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid (CID 69053548) is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid.
What is the SMILES notation for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid?
The canonical SMILES for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid is O=C(O)N(CCc1ccc(Sc2ccc(O)cc2)cc1)C[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid?
The InChIKey is DNSKNSFFFNRBQK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c24-18-3-1-2-17(14-18)22(27)15-25(23(28)29)13-12-16-4-8-20(9-5-16)30-21-10-6-19(26)7-11-21/h1-11,14,22,26-27H,12-13,15H2,(H,28,29)/t22-/m0/s1.
What are the key properties of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid?
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid has a molecular weight of 443.95 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid is sourced from PubChem (CID 69053548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).