4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile

C32H30ClN3O5S — CID 58171770

IUPAC4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C3CC3)c2)C(=O)N1Cc1cc(Cl)ccc1CC(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H30ClN3O5S/c1-32(2)30(38)36(26-11-9-23(18-34)29(17-26)21-6-7-21)31(39)35(32)19-24-15-25(33)10-8-22(24)16-27(37)14-20-4-12-28(13-5-20)42(3,40)41/h4-5,8-13,15,17,21H,6-7,14,16,19H2,1-3H3
InChIKeyGKPHEADKUPSRPW-UHFFFAOYSA-N
MW604.13 g/mol
LogP5.59
Rot. Bonds9

About 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile

4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile (PubChem CID 58171770) has the molecular formula C32H30ClN3O5S and a molecular weight of 604.13 g/mol. Its IUPAC name is 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile.

Molecular Properties

Compound Name4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile
PubChem CID58171770
Molecular FormulaC32H30ClN3O5S
Molecular Weight604.13 g/mol
Exact Mass603.16
IUPAC Name4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C3CC3)c2)C(=O)N1Cc1cc(Cl)ccc1CC(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C32H30ClN3O5S/c1-32(2)30(38)36(26-11-9-23(18-34)29(17-26)21-6-7-21)31(39)35(32)19-24-15-25(33)10-8-22(24)16-27(37)14-20-4-12-28(13-5-20)42(3,40)41/h4-5,8-13,15,17,21H,6-7,14,16,19H2,1-3H3
InChIKeyGKPHEADKUPSRPW-UHFFFAOYSA-N
XLogP5.59
TPSA115.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.13
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile?
The IUPAC name of 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile (CID 58171770) is 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile.
What is the SMILES notation for 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile?
The canonical SMILES for 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C3CC3)c2)C(=O)N1Cc1cc(Cl)ccc1CC(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile?
The InChIKey is GKPHEADKUPSRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O5S/c1-32(2)30(38)36(26-11-9-23(18-34)29(17-26)21-6-7-21)31(39)35(32)19-24-15-25(33)10-8-22(24)16-27(37)14-20-4-12-28(13-5-20)42(3,40)41/h4-5,8-13,15,17,21H,6-7,14,16,19H2,1-3H3.
What are the key properties of 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile?
4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile has a molecular weight of 604.13 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-chloro-2-[3-(4-methylsulfonylphenyl)-2-oxopropyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-cyclopropylbenzonitrile is sourced from PubChem (CID 58171770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).