tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate

C22H28ClNO3S — CID 71015945

IUPACtert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate
SMILESCc1cccc(Sc2ccc(CCC(CO)NC(=O)OC(C)(C)C)c(Cl)c2)c1
InChIInChI=1S/C22H28ClNO3S/c1-15-6-5-7-18(12-15)28-19-11-9-16(20(23)13-19)8-10-17(14-25)24-21(26)27-22(2,3)4/h5-7,9,11-13,17,25H,8,10,14H2,1-4H3,(H,24,26)
InChIKeyCKLRDTBWWPLWCV-UHFFFAOYSA-N
MW421.99 g/mol
LogP5.62
Rot. Bonds7

About tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate

tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate (PubChem CID 71015945) has the molecular formula C22H28ClNO3S and a molecular weight of 421.99 g/mol. Its IUPAC name is tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate
PubChem CID71015945
Molecular FormulaC22H28ClNO3S
Molecular Weight421.99 g/mol
Exact Mass421.15
IUPAC Nametert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate
SMILESCc1cccc(Sc2ccc(CCC(CO)NC(=O)OC(C)(C)C)c(Cl)c2)c1
InChIInChI=1S/C22H28ClNO3S/c1-15-6-5-7-18(12-15)28-19-11-9-16(20(23)13-19)8-10-17(14-25)24-21(26)27-22(2,3)4/h5-7,9,11-13,17,25H,8,10,14H2,1-4H3,(H,24,26)
InChIKeyCKLRDTBWWPLWCV-UHFFFAOYSA-N
XLogP5.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
CID 162554791
tert-butyl N-[(2R)-4-(1-benzoselenophen-3-yl)-1-hydroxybutan-2-yl]carbamate
CID 71746734
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
tert-butyl N-[1-amino-4-(2-hydroxyphenyl)butan-2-yl]carbamate
CID 84730429
tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate
CID 139568859
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
tert-butyl N-[1-[2-(hydroxymethyl)phenyl]-5-phenylpentan-3-yl]carbamate
CID 140983151
tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate
CID 170621647
tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 84731009
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
tert-butyl N-[(2R)-1-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]carbamate
CID 71508348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate (CID 71015945) is tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate is Cc1cccc(Sc2ccc(CCC(CO)NC(=O)OC(C)(C)C)c(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate?
The InChIKey is CKLRDTBWWPLWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3S/c1-15-6-5-7-18(12-15)28-19-11-9-16(20(23)13-19)8-10-17(14-25)24-21(26)27-22(2,3)4/h5-7,9,11-13,17,25H,8,10,14H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate?
tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate has a molecular weight of 421.99 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 71015945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).