1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea

C16H22ClN3O4S — CID 108911015

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C16H22ClN3O4S/c1-12(2)5-6-18-16(21)19-15-11-13(3-4-14(15)17)25(22,23)20-7-9-24-10-8-20/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,21)/b6-5+
InChIKeyYEJLPZZCOHTFCV-AATRIKPKSA-N
MW387.89 g/mol
LogP2.65
Rot. Bonds5

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea (PubChem CID 108911015) has the molecular formula C16H22ClN3O4S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
PubChem CID108911015
Molecular FormulaC16H22ClN3O4S
Molecular Weight387.89 g/mol
Exact Mass387.10
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
SMILESCC(C)/C=C/NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C16H22ClN3O4S/c1-12(2)5-6-18-16(21)19-15-11-13(3-4-14(15)17)25(22,23)20-7-9-24-10-8-20/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,21)/b6-5+
InChIKeyYEJLPZZCOHTFCV-AATRIKPKSA-N
XLogP2.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896765
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1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)urea
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1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 108891884
1-(3,4-dichlorophenyl)-3-[2-[(3,4-dichlorophenyl)carbamoylamino]-4-morpholin-4-ylsulfonylphenyl]urea
CID 3541124
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea (CID 108911015) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea is CC(C)/C=C/NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea?
The InChIKey is YEJLPZZCOHTFCV-AATRIKPKSA-N. The full InChI is InChI=1S/C16H22ClN3O4S/c1-12(2)5-6-18-16(21)19-15-11-13(3-4-14(15)17)25(22,23)20-7-9-24-10-8-20/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,21)/b6-5+.
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea has a molecular weight of 387.89 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea is sourced from PubChem (CID 108911015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).