1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea

C21H34N4O5S — CID 42954505

IUPAC1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
SMILESCC(C)C(CNC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H34N4O5S/c1-17(2)19(24-7-11-29-12-8-24)16-23-21(26)22-15-18-5-3-4-6-20(18)31(27,28)25-9-13-30-14-10-25/h3-6,17,19H,7-16H2,1-2H3,(H2,22,23,26)
InChIKeyXMTJECWIVBFVGL-UHFFFAOYSA-N
MW454.59 g/mol
LogP0.86
Rot. Bonds8

About 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea

1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea (PubChem CID 42954505) has the molecular formula C21H34N4O5S and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
PubChem CID42954505
Molecular FormulaC21H34N4O5S
Molecular Weight454.59 g/mol
Exact Mass454.22
IUPAC Name1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
SMILESCC(C)C(CNC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H34N4O5S/c1-17(2)19(24-7-11-29-12-8-24)16-23-21(26)22-15-18-5-3-4-6-20(18)31(27,28)25-9-13-30-14-10-25/h3-6,17,19H,7-16H2,1-2H3,(H2,22,23,26)
InChIKeyXMTJECWIVBFVGL-UHFFFAOYSA-N
XLogP0.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea with MolForge

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Related Compounds

N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 60721221
2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913244
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 46445553
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582298
6-methyl-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 18149126
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18167940
2-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)benzamide
CID 110402733
2-(difluoromethoxy)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]benzamide
CID 30955346
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 167973790
2-(2,6-dichlorophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)acetamide
CID 55520442
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 17442191
1-(5-benzyl-1,3-thiazol-2-yl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 154857902

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea (CID 42954505) is 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea is CC(C)C(CNC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCOCC1.
What is the InChIKey of 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea?
The InChIKey is XMTJECWIVBFVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5S/c1-17(2)19(24-7-11-29-12-8-24)16-23-21(26)22-15-18-5-3-4-6-20(18)31(27,28)25-9-13-30-14-10-25/h3-6,17,19H,7-16H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea?
1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea has a molecular weight of 454.59 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 42954505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).