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

C29H34ClNO6S — CID 90940097

IUPACtert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(S(=O)(=O)c2ccc(CCO)cc2)cc1)CC(O)c1cccc(Cl)c1
InChIInChI=1S/C29H34ClNO6S/c1-29(2,3)37-28(34)31(20-27(33)23-5-4-6-24(30)19-23)17-15-21-7-11-25(12-8-21)38(35,36)26-13-9-22(10-14-26)16-18-32/h4-14,19,27,32-33H,15-18,20H2,1-3H3
InChIKeyGSIULGQZMYIMPL-UHFFFAOYSA-N
MW560.11 g/mol
LogP5.22
Rot. Bonds10

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

tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate (PubChem CID 90940097) has the molecular formula C29H34ClNO6S and a molecular weight of 560.11 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
PubChem CID90940097
Molecular FormulaC29H34ClNO6S
Molecular Weight560.11 g/mol
Exact Mass559.18
IUPAC Nametert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(S(=O)(=O)c2ccc(CCO)cc2)cc1)CC(O)c1cccc(Cl)c1
InChIInChI=1S/C29H34ClNO6S/c1-29(2,3)37-28(34)31(20-27(33)23-5-4-6-24(30)19-23)17-15-21-7-11-25(12-8-21)38(35,36)26-13-9-22(10-14-26)16-18-32/h4-14,19,27,32-33H,15-18,20H2,1-3H3
InChIKeyGSIULGQZMYIMPL-UHFFFAOYSA-N
XLogP5.22
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.11
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
CID 91274737
[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate
CID 91265048
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
ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
CID 91411700
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
tert-butyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]anilino]phenoxy]acetate
CID 24823792
tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 24823788
methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid
CID 91169717
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
CID 24823129
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-methoxyphenyl]benzoate
CID 24822315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate (CID 90940097) is tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(S(=O)(=O)c2ccc(CCO)cc2)cc1)CC(O)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate?
The InChIKey is GSIULGQZMYIMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClNO6S/c1-29(2,3)37-28(34)31(20-27(33)23-5-4-6-24(30)19-23)17-15-21-7-11-25(12-8-21)38(35,36)26-13-9-22(10-14-26)16-18-32/h4-14,19,27,32-33H,15-18,20H2,1-3H3.
What are the key properties of tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate?
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate has a molecular weight of 560.11 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate is sourced from PubChem (CID 90940097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).