3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile

C19H20ClNO2S — CID 176626532

IUPAC3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile
SMILESCC(C)c1ccc(S(=O)(=O)c2cc(Cl)c(C(C)C)c(C#N)c2)cc1
InChIInChI=1S/C19H20ClNO2S/c1-12(2)14-5-7-16(8-6-14)24(22,23)17-9-15(11-21)19(13(3)4)18(20)10-17/h5-10,12-13H,1-4H3
InChIKeyPHJAXPZOLZCXSD-UHFFFAOYSA-N
MW361.89 g/mol
LogP5.29
Rot. Bonds4

About 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile

3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile (PubChem CID 176626532) has the molecular formula C19H20ClNO2S and a molecular weight of 361.89 g/mol. Its IUPAC name is 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile
PubChem CID176626532
Molecular FormulaC19H20ClNO2S
Molecular Weight361.89 g/mol
Exact Mass361.09
IUPAC Name3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile
SMILESCC(C)c1ccc(S(=O)(=O)c2cc(Cl)c(C(C)C)c(C#N)c2)cc1
InChIInChI=1S/C19H20ClNO2S/c1-12(2)14-5-7-16(8-6-14)24(22,23)17-9-15(11-21)19(13(3)4)18(20)10-17/h5-10,12-13H,1-4H3
InChIKeyPHJAXPZOLZCXSD-UHFFFAOYSA-N
XLogP5.29
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.89
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile?
The IUPAC name of 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile (CID 176626532) is 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile is CC(C)c1ccc(S(=O)(=O)c2cc(Cl)c(C(C)C)c(C#N)c2)cc1.
What is the InChIKey of 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile?
The InChIKey is PHJAXPZOLZCXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2S/c1-12(2)14-5-7-16(8-6-14)24(22,23)17-9-15(11-21)19(13(3)4)18(20)10-17/h5-10,12-13H,1-4H3.
What are the key properties of 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile?
3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile has a molecular weight of 361.89 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-propan-2-yl-5-(4-propan-2-ylphenyl)sulfonylbenzonitrile is sourced from PubChem (CID 176626532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).