methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate

C24H31ClN2O4S — CID 167147939

IUPACmethyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(C)C)c(NC(=O)NSc2cc(Cl)cc(C(C)(C)O)c2)c(C(C)C)c1
InChIInChI=1S/C24H31ClN2O4S/c1-13(2)19-8-15(22(28)31-7)9-20(14(3)4)21(19)26-23(29)27-32-18-11-16(24(5,6)30)10-17(25)12-18/h8-14,30H,1-7H3,(H2,26,27,29)
InChIKeyANBXRYKALGIHGB-UHFFFAOYSA-N
MW479.04 g/mol
LogP6.43
Rot. Bonds7

About methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate

methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate (PubChem CID 167147939) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate
PubChem CID167147939
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Namemethyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(C)C)c(NC(=O)NSc2cc(Cl)cc(C(C)(C)O)c2)c(C(C)C)c1
InChIInChI=1S/C24H31ClN2O4S/c1-13(2)19-8-15(22(28)31-7)9-20(14(3)4)21(19)26-23(29)27-32-18-11-16(24(5,6)30)10-17(25)12-18/h8-14,30H,1-7H3,(H2,26,27,29)
InChIKeyANBXRYKALGIHGB-UHFFFAOYSA-N
XLogP6.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.04
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate?
The IUPAC name of methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate (CID 167147939) is methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate.
What is the SMILES notation for methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate?
The canonical SMILES for methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate is COC(=O)c1cc(C(C)C)c(NC(=O)NSc2cc(Cl)cc(C(C)(C)O)c2)c(C(C)C)c1.
What is the InChIKey of methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate?
The InChIKey is ANBXRYKALGIHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-13(2)19-8-15(22(28)31-7)9-20(14(3)4)21(19)26-23(29)27-32-18-11-16(24(5,6)30)10-17(25)12-18/h8-14,30H,1-7H3,(H2,26,27,29).
What are the key properties of methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate?
methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate has a molecular weight of 479.04 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-3,5-di(propan-2-yl)benzoate is sourced from PubChem (CID 167147939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).