1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea

C16H25N3O4S — CID 113094462

IUPAC1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N(C2CCOCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H25N3O4S/c1-12(2)17-16(20)18-13-4-6-14(7-5-13)19(24(3,21)22)15-8-10-23-11-9-15/h4-7,12,15H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyQRERTFKVFIAQFW-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.16
Rot. Bonds5

About 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea

1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea (PubChem CID 113094462) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea
PubChem CID113094462
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N(C2CCOCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C16H25N3O4S/c1-12(2)17-16(20)18-13-4-6-14(7-5-13)19(24(3,21)22)15-8-10-23-11-9-15/h4-7,12,15H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyQRERTFKVFIAQFW-UHFFFAOYSA-N
XLogP2.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]acetamide
CID 113094432
N-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]benzamide
CID 113094445
N-[4-[oxan-4-yl(propan-2-ylcarbamoyl)amino]phenyl]acetamide
CID 113095241
2-amino-2-(oxan-4-yl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 120785656
N-cyclopropyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 113094101
2-amino-2-(oxan-4-yl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 120785655
N-[4-[(4-methylphenyl)sulfonyl-(oxan-4-yl)amino]phenyl]acetamide
CID 113095248
N-[4-[cyclopropyl(methylsulfonyl)amino]phenyl]benzamide
CID 113094359
1-(4-morpholin-4-ylphenyl)-3-propan-2-ylurea
CID 47173524
N-(oxan-4-yl)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 113094206
3,4-dichloro-N-[4-[cyclopropyl(methylsulfonyl)amino]phenyl]benzamide
CID 113094370
N-[4-(cyclopropylcarbamoylamino)phenyl]-N-(oxan-4-yl)acetamide
CID 113094214

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea (CID 113094462) is 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(N(C2CCOCC2)S(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea?
The InChIKey is QRERTFKVFIAQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-12(2)17-16(20)18-13-4-6-14(7-5-13)19(24(3,21)22)15-8-10-23-11-9-15/h4-7,12,15H,8-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea?
1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea has a molecular weight of 355.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methylsulfonyl(oxan-4-yl)amino]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 113094462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).