1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea

C30H30F2N4O3S — CID 118950703

IUPAC1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)NCC(c1cc(F)cc(F)c1)c1ncccc1-c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H30F2N4O3S/c1-20-7-4-5-9-28(20)40(38,39)35-30(37)34-18-27(23-15-24(31)17-25(32)16-23)29-26(8-6-14-33-29)22-12-10-21(11-13-22)19-36(2)3/h4-17,27H,18-19H2,1-3H3,(H2,34,35,37)
InChIKeyJVKQEZINUITMNK-UHFFFAOYSA-N
MW564.66 g/mol
LogP5.22
Rot. Bonds9

About 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea

1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 118950703) has the molecular formula C30H30F2N4O3S and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
PubChem CID118950703
Molecular FormulaC30H30F2N4O3S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Name1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)NCC(c1cc(F)cc(F)c1)c1ncccc1-c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H30F2N4O3S/c1-20-7-4-5-9-28(20)40(38,39)35-30(37)34-18-27(23-15-24(31)17-25(32)16-23)29-26(8-6-14-33-29)22-12-10-21(11-13-22)19-36(2)3/h4-17,27H,18-19H2,1-3H3,(H2,34,35,37)
InChIKeyJVKQEZINUITMNK-UHFFFAOYSA-N
XLogP5.22
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea with MolForge

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Related Compounds

1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950643
1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea
CID 118949975
1-[(1R)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950814
1-(2-chlorophenyl)sulfonyl-3-[2-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
CID 118950640
1-[(4-fluorophenyl)methyl]-3-(2-phenylphenyl)sulfonylurea
CID 142661395
5-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950632
1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea
CID 25042936
(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(3-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 122523356
4-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]butanamide;molecular hydrogen
CID 144836019
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]pyridine-2-carboxamide
CID 47021287
3-(3,5-difluorophenyl)-N-isoquinolin-5-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 118038660
5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950634

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The IUPAC name of 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea (CID 118950703) is 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea is Cc1ccccc1S(=O)(=O)NC(=O)NCC(c1cc(F)cc(F)c1)c1ncccc1-c1ccc(CN(C)C)cc1.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
The InChIKey is JVKQEZINUITMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3S/c1-20-7-4-5-9-28(20)40(38,39)35-30(37)34-18-27(23-15-24(31)17-25(32)16-23)29-26(8-6-14-33-29)22-12-10-21(11-13-22)19-36(2)3/h4-17,27H,18-19H2,1-3H3,(H2,34,35,37).
What are the key properties of 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea?
1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea has a molecular weight of 564.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)-2-[3-[4-[(dimethylamino)methyl]phenyl]-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea is sourced from PubChem (CID 118950703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).