1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea

C16H24N2O4S — CID 95626215

IUPAC1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea
SMILESCC[C@H](C)NC(=O)Nc1ccc(S(=O)(=O)C[C@@H]2CCOC2)cc1
InChIInChI=1S/C16H24N2O4S/c1-3-12(2)17-16(19)18-14-4-6-15(7-5-14)23(20,21)11-13-8-9-22-10-13/h4-7,12-13H,3,8-11H2,1-2H3,(H2,17,18,19)/t12-,13+/m0/s1
InChIKeyQPBLSEYITHGHEX-QWHCGFSZSA-N
MW340.45 g/mol
LogP2.42
Rot. Bonds6

About 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea

1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea (PubChem CID 95626215) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea
PubChem CID95626215
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea
SMILESCC[C@H](C)NC(=O)Nc1ccc(S(=O)(=O)C[C@@H]2CCOC2)cc1
InChIInChI=1S/C16H24N2O4S/c1-3-12(2)17-16(19)18-14-4-6-15(7-5-14)23(20,21)11-13-8-9-22-10-13/h4-7,12-13H,3,8-11H2,1-2H3,(H2,17,18,19)/t12-,13+/m0/s1
InChIKeyQPBLSEYITHGHEX-QWHCGFSZSA-N
XLogP2.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea
CID 95626213
1-[(4-methylphenyl)methyl]-3-[4-(oxolan-3-ylmethylsulfonyl)phenyl]urea
CID 156824580
N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]acetamide
CID 117032057
2-(1-methylpyrazol-3-yl)-N-[4-(oxolan-3-ylmethylsulfonyl)phenyl]acetamide
CID 167855535
1-butan-2-yl-3-[4-(3-methylmorpholine-4-carbonyl)phenyl]urea
CID 110614359
2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 158668141
(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide
CID 95175449
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
CID 161200499
1-[3-[(3R)-oxolan-3-yl]propyl]-3-(4-sulfamoylphenyl)urea
CID 125179663
3-(4-acetamidophenyl)sulfonyl-N-butan-2-ylpropanamide
CID 110406865
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
N-(3,4-difluorophenyl)-3-(oxolan-3-ylmethylsulfonyl)benzamide
CID 158181785

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea (CID 95626215) is 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea is CC[C@H](C)NC(=O)Nc1ccc(S(=O)(=O)C[C@@H]2CCOC2)cc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea?
The InChIKey is QPBLSEYITHGHEX-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-3-12(2)17-16(19)18-14-4-6-15(7-5-14)23(20,21)11-13-8-9-22-10-13/h4-7,12-13H,3,8-11H2,1-2H3,(H2,17,18,19)/t12-,13+/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea?
1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea has a molecular weight of 340.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]phenyl]urea is sourced from PubChem (CID 95626215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).