1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

C20H24ClN3O6S — CID 108896765

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC
InChIInChI=1S/C20H24ClN3O6S/c1-28-18-6-3-14(11-19(18)29-2)13-22-20(25)23-17-12-15(4-5-16(17)21)31(26,27)24-7-9-30-10-8-24/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23,25)
InChIKeyXHGVRJKXEWIITL-UHFFFAOYSA-N
MW469.95 g/mol
LogP2.70
Rot. Bonds7

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 108896765) has the molecular formula C20H24ClN3O6S and a molecular weight of 469.95 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID108896765
Molecular FormulaC20H24ClN3O6S
Molecular Weight469.95 g/mol
Exact Mass469.11
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC
InChIInChI=1S/C20H24ClN3O6S/c1-28-18-6-3-14(11-19(18)29-2)13-22-20(25)23-17-12-15(4-5-16(17)21)31(26,27)24-7-9-30-10-8-24/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23,25)
InChIKeyXHGVRJKXEWIITL-UHFFFAOYSA-N
XLogP2.70
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2478492
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 108891884
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[(2-methoxyphenyl)methylamino]acetamide
CID 3791906
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880970
2-(2-chlorophenyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 15944808
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)urea
CID 108888055
2-chloro-N-(3,4-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 26364799
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 30273865
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylpropanamide
CID 8746778
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108911015
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55867417
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 94861716

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 108896765) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is XHGVRJKXEWIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O6S/c1-28-18-6-3-14(11-19(18)29-2)13-22-20(25)23-17-12-15(4-5-16(17)21)31(26,27)24-7-9-30-10-8-24/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 469.95 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 108896765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).