1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea

C20H22ClN5O4S — CID 135255180

IUPAC1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea
SMILESCOc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2cn(CS(C)(=O)=O)nn2)cc1
InChIInChI=1S/C20H22ClN5O4S/c1-30-17-9-3-14(4-10-17)11-18(19-12-26(25-24-19)13-31(2,28)29)23-20(27)22-16-7-5-15(21)6-8-16/h3-10,12,18H,11,13H2,1-2H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyGMBWJSLVJIHBSF-SFHVURJKSA-N
MW463.95 g/mol
LogP3.05
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea

1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea (PubChem CID 135255180) has the molecular formula C20H22ClN5O4S and a molecular weight of 463.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea
PubChem CID135255180
Molecular FormulaC20H22ClN5O4S
Molecular Weight463.95 g/mol
Exact Mass463.11
IUPAC Name1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea
SMILESCOc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2cn(CS(C)(=O)=O)nn2)cc1
InChIInChI=1S/C20H22ClN5O4S/c1-30-17-9-3-14(4-10-17)11-18(19-12-26(25-24-19)13-31(2,28)29)23-20(27)22-16-7-5-15(21)6-8-16/h3-10,12,18H,11,13H2,1-2H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyGMBWJSLVJIHBSF-SFHVURJKSA-N
XLogP3.05
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(1S)-1-[(4-chlorophenyl)carbamoylamino]-2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetic acid
CID 135238910
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
1-(4-methoxyphenyl)-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 70988210
ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate
CID 135255112
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 80742697
[2-(4-methoxyphenyl)-1-[2-(2-methylsulfonylethyl)tetrazol-5-yl]ethyl]carbamic acid
CID 135238859
1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea
CID 137474747
1-(6-chloro-3-pyridinyl)-3-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]urea
CID 135238768
1-(3,4-dichlorophenyl)-3-[2-(4-methoxyphenyl)-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 137282988
2-[5-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]phenyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 1448588
1-[4-(benzenesulfonamido)phenyl]-3-[2-(4-methoxyphenyl)-1-(1H-pyrazol-4-yl)ethyl]urea
CID 135223126
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea (CID 135255180) is 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea is COc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2cn(CS(C)(=O)=O)nn2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea?
The InChIKey is GMBWJSLVJIHBSF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClN5O4S/c1-30-17-9-3-14(4-10-17)11-18(19-12-26(25-24-19)13-31(2,28)29)23-20(27)22-16-7-5-15(21)6-8-16/h3-10,12,18H,11,13H2,1-2H3,(H2,22,23,27)/t18-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea?
1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea has a molecular weight of 463.95 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1S)-2-(4-methoxyphenyl)-1-[1-(methylsulfonylmethyl)triazol-4-yl]ethyl]urea is sourced from PubChem (CID 135255180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).