2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate

C27H30ClNO6S — CID 91545922

IUPAC2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)N(CC(O)c1cccc(Cl)c1)C(=O)OCCc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H30ClNO6S/c1-27(2,3)29(18-25(31)20-5-4-6-21(28)17-20)26(32)35-16-15-19-7-11-23(12-8-19)36(33,34)24-13-9-22(30)10-14-24/h4-14,17,25,30-31H,15-16,18H2,1-3H3
InChIKeyLAITWXVJROYKAV-UHFFFAOYSA-N
MW532.06 g/mol
LogP5.39
Rot. Bonds8

About 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate

2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 91545922) has the molecular formula C27H30ClNO6S and a molecular weight of 532.06 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Name2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
PubChem CID91545922
Molecular FormulaC27H30ClNO6S
Molecular Weight532.06 g/mol
Exact Mass531.15
IUPAC Name2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)N(CC(O)c1cccc(Cl)c1)C(=O)OCCc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H30ClNO6S/c1-27(2,3)29(18-25(31)20-5-4-6-21(28)17-20)26(32)35-16-15-19-7-11-23(12-8-19)36(33,34)24-13-9-22(30)10-14-24/h4-14,17,25,30-31H,15-16,18H2,1-3H3
InChIKeyLAITWXVJROYKAV-UHFFFAOYSA-N
XLogP5.39
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.06
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)ethyl N-tert-butyl-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 91503126
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl] N-tert-butyl-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 90791053
2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 91587853
propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 91231890
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate
CID 91265048
[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
CID 91274737
ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
CID 91411700
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid
CID 91169717
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide
CID 11577015
tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90693156

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (CID 91545922) is 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)N(CC(O)c1cccc(Cl)c1)C(=O)OCCc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is LAITWXVJROYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO6S/c1-27(2,3)29(18-25(31)20-5-4-6-21(28)17-20)26(32)35-16-15-19-7-11-23(12-8-19)36(33,34)24-13-9-22(30)10-14-24/h4-14,17,25,30-31H,15-16,18H2,1-3H3.
What are the key properties of 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 532.06 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)sulfonylphenyl]ethyl N-tert-butyl-N-[2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 91545922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).