1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea

C18H18F2N2O5S — CID 96542049

IUPAC1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)F)c1)Nc1ccccc1O[C@H]1CCOC1
InChIInChI=1S/C18H18F2N2O5S/c19-17(20)28(24,25)14-5-3-4-12(10-14)21-18(23)22-15-6-1-2-7-16(15)27-13-8-9-26-11-13/h1-7,10,13,17H,8-9,11H2,(H2,21,22,23)/t13-/m0/s1
InChIKeyGKIYZYCTTTYHKI-ZDUSSCGKSA-N
MW412.41 g/mol
LogP3.49
Rot. Bonds6

About 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea

1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea (PubChem CID 96542049) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea
PubChem CID96542049
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)F)c1)Nc1ccccc1O[C@H]1CCOC1
InChIInChI=1S/C18H18F2N2O5S/c19-17(20)28(24,25)14-5-3-4-12(10-14)21-18(23)22-15-6-1-2-7-16(15)27-13-8-9-26-11-13/h1-7,10,13,17H,8-9,11H2,(H2,21,22,23)/t13-/m0/s1
InChIKeyGKIYZYCTTTYHKI-ZDUSSCGKSA-N
XLogP3.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-2-methylphenyl)-3-[2-[(3R)-oxolan-3-yl]oxyphenyl]urea
CID 96542046
3-amino-2-methyl-N-[2-(oxolan-3-yloxy)phenyl]butanamide;hydrochloride
CID 120501820
1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95185510
4-(cyclobutylmethyl)-N-[3-(difluoromethylsulfonyl)phenyl]morpholine-3-carboxamide
CID 126776905
1-[4-(oxolan-3-yloxy)phenyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 126776533
1-[5-tert-butyl-2-(oxolan-3-yloxy)phenyl]-3-(2,3-dichlorophenyl)urea
CID 10047904
2-[2-(oxolan-3-yloxy)phenyl]acetic acid
CID 80741380
tert-butyl N-[(2S)-2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate
CID 96541777
1-methyl-3-[3-(oxolan-3-yloxy)-4-phenoxyphenyl]urea
CID 139434078
N-[2-(oxolan-3-yloxy)phenyl]-2-pyrrolidin-2-ylacetamide
CID 119808751
(2S,5R)-5-(aminomethyl)-N-[2-(oxolan-3-yloxy)phenyl]oxolane-2-carboxamide
CID 120795372
2-chloro-N-[2-(oxan-4-yloxy)phenyl]acetamide
CID 166430534

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea?
The IUPAC name of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea (CID 96542049) is 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea?
The canonical SMILES for 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea is O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)Nc1ccccc1O[C@H]1CCOC1.
What is the InChIKey of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea?
The InChIKey is GKIYZYCTTTYHKI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c19-17(20)28(24,25)14-5-3-4-12(10-14)21-18(23)22-15-6-1-2-7-16(15)27-13-8-9-26-11-13/h1-7,10,13,17H,8-9,11H2,(H2,21,22,23)/t13-/m0/s1.
What are the key properties of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea?
1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea has a molecular weight of 412.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfonyl)phenyl]-3-[2-[(3S)-oxolan-3-yl]oxyphenyl]urea is sourced from PubChem (CID 96542049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).