1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea

C18H19N3O4S — CID 71740180

IUPAC1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea
SMILESCc1cccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIInChI=1S/C18H19N3O4S/c1-12(2)20-18(22)21-26(23,24)17-10-14(11-19)7-8-16(17)25-15-6-4-5-13(3)9-15/h4-10,12H,1-3H3,(H2,20,21,22)
InChIKeyXWNRCAHBDJBJRN-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.06
Rot. Bonds5

About 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea

1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea (PubChem CID 71740180) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea
PubChem CID71740180
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea
SMILESCc1cccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIInChI=1S/C18H19N3O4S/c1-12(2)20-18(22)21-26(23,24)17-10-14(11-19)7-8-16(17)25-15-6-4-5-13(3)9-15/h4-10,12H,1-3H3,(H2,20,21,22)
InChIKeyXWNRCAHBDJBJRN-UHFFFAOYSA-N
XLogP3.06
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-pentylurea
CID 71740182
1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea
CID 162435787
3-hydroxy-4-(3-methylphenoxy)benzonitrile
CID 143183163
lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
CID 173249221
1-cyclohexyl-3-[2-[3-(4-methylphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
CID 71815933
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086
N-(5-cyano-2-methylphenyl)sulfonyl-2-propan-2-yloxybenzamide
CID 86953857
3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
1-[(4-methyl-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 91248865
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
The IUPAC name of 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea (CID 71740180) is 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
The canonical SMILES for 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea is Cc1cccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)c1.
What is the InChIKey of 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
The InChIKey is XWNRCAHBDJBJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12(2)20-18(22)21-26(23,24)17-10-14(11-19)7-8-16(17)25-15-6-4-5-13(3)9-15/h4-10,12H,1-3H3,(H2,20,21,22).
What are the key properties of 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea?
1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea has a molecular weight of 373.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea is sourced from PubChem (CID 71740180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).