1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea

C13H22N4O3S — CID 113067380

IUPAC1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(Cc1cccnc1)S(C)(=O)=O
InChIInChI=1S/C13H22N4O3S/c1-11(2)16-13(18)15-7-8-17(21(3,19)20)10-12-5-4-6-14-9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H2,15,16,18)
InChIKeyXRCGGXAFDNZGNY-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.55
Rot. Bonds7

About 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea

1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea (PubChem CID 113067380) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea
PubChem CID113067380
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(Cc1cccnc1)S(C)(=O)=O
InChIInChI=1S/C13H22N4O3S/c1-11(2)16-13(18)15-7-8-17(21(3,19)20)10-12-5-4-6-14-9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H2,15,16,18)
InChIKeyXRCGGXAFDNZGNY-UHFFFAOYSA-N
XLogP0.55
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]benzamide
CID 113067334
2-(2-methylphenyl)-N-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]acetamide
CID 113067370
N-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-2-phenylethanesulfonamide
CID 113067398
3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-phenylpropanamide
CID 113139932
N-benzyl-N-methyl-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139894
N-propan-2-yl-3-(propan-2-ylcarbamoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 51123762
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 113139495
3-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(pyridin-2-ylmethyl)propanamide
CID 113139903
N-[2-(3-methoxyphenyl)ethyl]-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139911
2-[methylsulfonyl(pyridin-3-ylmethyl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 113151663
N-(4-ethylphenyl)-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139946
N-[2-(4-fluorophenyl)ethyl]-2-[methylsulfonyl(pyridin-3-ylmethyl)amino]acetamide
CID 113151614

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea (CID 113067380) is 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCN(Cc1cccnc1)S(C)(=O)=O.
What is the InChIKey of 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea?
The InChIKey is XRCGGXAFDNZGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-11(2)16-13(18)15-7-8-17(21(3,19)20)10-12-5-4-6-14-9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea?
1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea has a molecular weight of 314.41 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 113067380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).