1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide

C22H24N4O4S — CID 174859063

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
SMILESCc1ccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1C.NC=O
InChIInChI=1S/C21H21N3O3S.CH3NO/c1-15-5-8-20(12-16(15)2)28(26,27)19-9-6-18(7-10-19)24-21(25)23-14-17-4-3-11-22-13-17;2-1-3/h3-13H,14H2,1-2H3,(H2,23,24,25);1H,(H2,2,3)
InChIKeySCSAFFGENGQGGU-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.95
Rot. Bonds5

About 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide

1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide (PubChem CID 174859063) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
PubChem CID174859063
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
SMILESCc1ccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1C.NC=O
InChIInChI=1S/C21H21N3O3S.CH3NO/c1-15-5-8-20(12-16(15)2)28(26,27)19-9-6-18(7-10-19)24-21(25)23-14-17-4-3-11-22-13-17;2-1-3/h3-13H,14H2,1-2H3,(H2,23,24,25);1H,(H2,2,3)
InChIKeySCSAFFGENGQGGU-UHFFFAOYSA-N
XLogP2.95
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 66610154
1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614235
N-(2-methylpropyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 66610835
1-[4-(2,4-dihydroxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095771
1-[4-(4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66613925
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 161238203

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide (CID 174859063) is 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide is Cc1ccc(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1C.NC=O.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide?
The InChIKey is SCSAFFGENGQGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S.CH3NO/c1-15-5-8-20(12-16(15)2)28(26,27)19-9-6-18(7-10-19)24-21(25)23-14-17-4-3-11-22-13-17;2-1-3/h3-13H,14H2,1-2H3,(H2,23,24,25);1H,(H2,2,3).
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide?
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide has a molecular weight of 440.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide is sourced from PubChem (CID 174859063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).