1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

C21H29N5O3S — CID 66677091

IUPAC1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(CCc2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C21H29N5O3S/c1-3-30(28,29)26-13-11-25(12-14-26)10-9-18-5-4-6-19(15-18)23-21(27)24-20-8-7-17(2)22-16-20/h4-8,15-16H,3,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyQDQXRAMOJQJQII-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.54
Rot. Bonds7

About 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 66677091) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID66677091
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(CCc2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C21H29N5O3S/c1-3-30(28,29)26-13-11-25(12-14-26)10-9-18-5-4-6-19(15-18)23-21(27)24-20-8-7-17(2)22-16-20/h4-8,15-16H,3,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyQDQXRAMOJQJQII-UHFFFAOYSA-N
XLogP2.54
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676996
1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676685
1-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-3-pyridin-3-ylurea
CID 66548508
(3S)-2,4-dimethyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 66676630
methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 91079252
1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
1-(3-hydroxyphenyl)-3-(6-methyl-3-pyridinyl)urea
CID 108895931
propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
CID 66676625
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841
1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676155
1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 58964374

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 66677091) is 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is CCS(=O)(=O)N1CCN(CCc2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is QDQXRAMOJQJQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-3-30(28,29)26-13-11-25(12-14-26)10-9-18-5-4-6-19(15-18)23-21(27)24-20-8-7-17(2)22-16-20/h4-8,15-16H,3,9-14H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 431.56 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 66677091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).