1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea

C21H27N3O6S2 — CID 55909489

IUPAC1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H27N3O6S2/c1-31(26,27)16-19-4-2-17(3-5-19)14-22-21(25)23-15-18-6-8-20(9-7-18)32(28,29)24-10-12-30-13-11-24/h2-9H,10-16H2,1H3,(H2,22,23,25)
InChIKeyXMOYOQMPKVFLRN-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.25
Rot. Bonds8

About 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea

1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea (PubChem CID 55909489) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
PubChem CID55909489
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H27N3O6S2/c1-31(26,27)16-19-4-2-17(3-5-19)14-22-21(25)23-15-18-6-8-20(9-7-18)32(28,29)24-10-12-30-13-11-24/h2-9H,10-16H2,1H3,(H2,22,23,25)
InChIKeyXMOYOQMPKVFLRN-UHFFFAOYSA-N
XLogP1.25
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea with MolForge

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Related Compounds

2-(4-aminophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 119690125
2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]butanamide
CID 18148823
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]cyclopropanecarboxamide
CID 17436529
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
(2R)-2-amino-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119271587
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 30126407
2-methyl-3-(methylamino)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 119690147
3-amino-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119271571
(Z)-2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pent-2-enamide
CID 49016183
1-(4-cyanophenyl)-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55570525
(2S)-2-amino-4-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pentanamide;hydrochloride
CID 119690168
N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea (CID 55909489) is 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea is CS(=O)(=O)Cc1ccc(CNC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea?
The InChIKey is XMOYOQMPKVFLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-31(26,27)16-19-4-2-17(3-5-19)14-22-21(25)23-15-18-6-8-20(9-7-18)32(28,29)24-10-12-30-13-11-24/h2-9H,10-16H2,1H3,(H2,22,23,25).
What are the key properties of 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea?
1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea has a molecular weight of 481.60 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 55909489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).