1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea

C21H22N4O3S — CID 66614451

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C21H22N4O3S/c1-25(2)20-13-8-16(14-22-20)15-23-21(26)24-17-9-11-19(12-10-17)29(27,28)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H2,23,24,26)
InChIKeyFVFMSJSTCMXMFH-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.30
Rot. Bonds6

About 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea

1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea (PubChem CID 66614451) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
PubChem CID66614451
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C21H22N4O3S/c1-25(2)20-13-8-16(14-22-20)15-23-21(26)24-17-9-11-19(12-10-17)29(27,28)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H2,23,24,26)
InChIKeyFVFMSJSTCMXMFH-UHFFFAOYSA-N
XLogP3.30
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
1-[6-(dimethylamino)-3-pyridinyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110911313
1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174691795
1-benzyl-3-[4-(4-propan-2-ylphenyl)sulfonylphenyl]urea
CID 155612864
N-tert-butyl-3-[[6-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzamide
CID 55819545
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
(2R)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 94750528
3-amino-N-[[6-(dimethylamino)-3-pyridinyl]methyl]propanamide;dihydrochloride
CID 119850314
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 47038984
5-[[4-(difluoromethylsulfonyl)anilino]methyl]-N,N-dimethylpyridin-2-amine
CID 47053671

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea (CID 66614451) is 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea is CN(C)c1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea?
The InChIKey is FVFMSJSTCMXMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-25(2)20-13-8-16(14-22-20)15-23-21(26)24-17-9-11-19(12-10-17)29(27,28)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea?
1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea has a molecular weight of 410.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 66614451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).