1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea

C25H34N4O4S — CID 95248817

IUPAC1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C25H34N4O4S/c30-25(27-19-23-8-4-5-13-28(23)20-22-6-2-1-3-7-22)26-18-21-9-11-24(12-10-21)34(31,32)29-14-16-33-17-15-29/h1-3,6-7,9-12,23H,4-5,8,13-20H2,(H2,26,27,30)/t23-/m1/s1
InChIKeyMKJDUPOXHMLGRV-HSZRJFAPSA-N
MW486.64 g/mol
LogP2.56
Rot. Bonds8

About 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea

1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea (PubChem CID 95248817) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
PubChem CID95248817
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C25H34N4O4S/c30-25(27-19-23-8-4-5-13-28(23)20-22-6-2-1-3-7-22)26-18-21-9-11-24(12-10-21)34(31,32)29-14-16-33-17-15-29/h1-3,6-7,9-12,23H,4-5,8,13-20H2,(H2,26,27,30)/t23-/m1/s1
InChIKeyMKJDUPOXHMLGRV-HSZRJFAPSA-N
XLogP2.56
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-morpholin-4-ylsulfonylphenyl)methyl]cyclopropanecarboxamide
CID 17436529
1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 43058785
1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55909489
1-benzyl-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 103604163
1-[(1-benzylpiperidin-2-yl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86856600
2-[(2R)-1-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperidin-2-yl]acetamide
CID 52506806
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4-phenylbutanamide
CID 55704601
2-amino-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2-phenylacetamide
CID 119271586
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 119271576
N-benzyl-N'-(4-morpholin-4-ylsulfonylphenyl)butanediamide
CID 45028132
(E)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylprop-2-enamide
CID 30505444
1-[(1-benzylpiperidin-2-yl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111505393

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea (CID 95248817) is 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea is O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC[C@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea?
The InChIKey is MKJDUPOXHMLGRV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34N4O4S/c30-25(27-19-23-8-4-5-13-28(23)20-22-6-2-1-3-7-22)26-18-21-9-11-24(12-10-21)34(31,32)29-14-16-33-17-15-29/h1-3,6-7,9-12,23H,4-5,8,13-20H2,(H2,26,27,30)/t23-/m1/s1.
What are the key properties of 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea?
1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea has a molecular weight of 486.64 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-benzylpiperidin-2-yl]methyl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 95248817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).