1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea

C25H24N4O5S — CID 162435787

IUPAC1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea
SMILESCC1(NC(=O)NS(=O)(=O)c2cc(C#N)ccc2Oc2cccc(-c3ccc(C(N)O)cc3)c2)CC1
InChIInChI=1S/C25H24N4O5S/c1-25(11-12-25)28-24(31)29-35(32,33)22-13-16(15-26)5-10-21(22)34-20-4-2-3-19(14-20)17-6-8-18(9-7-17)23(27)30/h2-10,13-14,23,30H,11-12,27H2,1H3,(H2,28,29,31)
InChIKeyDGOQYBYVFAMOPW-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.51
Rot. Bonds7

About 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea

1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea (PubChem CID 162435787) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea.

Molecular Properties

Compound Name1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea
PubChem CID162435787
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea
SMILESCC1(NC(=O)NS(=O)(=O)c2cc(C#N)ccc2Oc2cccc(-c3ccc(C(N)O)cc3)c2)CC1
InChIInChI=1S/C25H24N4O5S/c1-25(11-12-25)28-24(31)29-35(32,33)22-13-16(15-26)5-10-21(22)34-20-4-2-3-19(14-20)17-6-8-18(9-7-17)23(27)30/h2-10,13-14,23,30H,11-12,27H2,1H3,(H2,28,29,31)
InChIKeyDGOQYBYVFAMOPW-UHFFFAOYSA-N
XLogP3.51
TPSA154.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea
CID 71740180
1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-pentylurea
CID 71740182
4-[3-[2-(tert-butylcarbamoylamino)sulfanyl-4-cyanophenoxy]phenyl]-N,N-dimethylbenzamide
CID 155373284
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
1-cyclohexyl-3-[2-[3-(4-methylphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
CID 71815933
1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea
CID 155373228
4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;4-[3-[4-(difluoromethyl)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
CID 158947361
1-tert-butyl-3-[2-[2-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
CID 158698872
4-[3-[4-cyano-2-(4,4-dimethyl-2-oxopentyl)sulfonylphenoxy]phenyl]-N,N-dimethylbenzamide;4-[3-[4-(difluoromethoxy)phenyl]phenoxy]-3-(4,4-dimethyl-2-oxopentyl)sulfonylbenzonitrile;3-(4,4-dimethyl-2-oxopentyl)sulfonyl-4-[3-[4-(trifluoromethoxy)phenyl]phenoxy]benzonitrile
CID 160642827
(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57397306
azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride
CID 158189694
5-amino-2-(3-cyanophenoxy)benzenesulfonamide
CID 78985266

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea?
The IUPAC name of 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea (CID 162435787) is 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea.
What is the SMILES notation for 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea?
The canonical SMILES for 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea is CC1(NC(=O)NS(=O)(=O)c2cc(C#N)ccc2Oc2cccc(-c3ccc(C(N)O)cc3)c2)CC1.
What is the InChIKey of 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea?
The InChIKey is DGOQYBYVFAMOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-25(11-12-25)28-24(31)29-35(32,33)22-13-16(15-26)5-10-21(22)34-20-4-2-3-19(14-20)17-6-8-18(9-7-17)23(27)30/h2-10,13-14,23,30H,11-12,27H2,1H3,(H2,28,29,31).
What are the key properties of 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea?
1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea has a molecular weight of 492.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-[amino(hydroxy)methyl]phenyl]phenoxy]-5-cyanophenyl]sulfonyl-3-(1-methylcyclopropyl)urea is sourced from PubChem (CID 162435787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).