1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea

C21H25F2N3O6S — CID 46445553

IUPAC1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)ccc1OC(F)F
InChIInChI=1S/C21H25F2N3O6S/c1-30-18-12-15(6-7-17(18)32-20(22)23)13-24-21(27)25-14-16-4-2-3-5-19(16)33(28,29)26-8-10-31-11-9-26/h2-7,12,20H,8-11,13-14H2,1H3,(H2,24,25,27)
InChIKeyBTCXOBNNMWYEOE-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.32
Rot. Bonds9

About 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea (PubChem CID 46445553) has the molecular formula C21H25F2N3O6S and a molecular weight of 485.51 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
PubChem CID46445553
Molecular FormulaC21H25F2N3O6S
Molecular Weight485.51 g/mol
Exact Mass485.14
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)ccc1OC(F)F
InChIInChI=1S/C21H25F2N3O6S/c1-30-18-12-15(6-7-17(18)32-20(22)23)13-24-21(27)25-14-16-4-2-3-5-19(16)33(28,29)26-8-10-31-11-9-26/h2-7,12,20H,8-11,13-14H2,1H3,(H2,24,25,27)
InChIKeyBTCXOBNNMWYEOE-UHFFFAOYSA-N
XLogP2.32
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-morpholin-4-ylsulfonylthiophene-2-carboxamide
CID 34440417
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-ethyl-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55578790
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-methylphenyl)methyl]urea
CID 38326796
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896765
1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 42954505
(2R)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(oxan-4-ylsulfonyl)propanamide
CID 97064324
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55760837
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38289897
(6,7-dimethoxy-1-oxo-2-pentan-3-ylisoquinolin-4-yl) N-[(2-morpholin-4-ylsulfonylphenyl)methyl]carbamate
CID 129111309
(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 31552454
N-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55625521
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-pyrrolidin-1-ylsulfonylaniline
CID 24674203

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea (CID 46445553) is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea is COc1cc(CNC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea?
The InChIKey is BTCXOBNNMWYEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O6S/c1-30-18-12-15(6-7-17(18)32-20(22)23)13-24-21(27)25-14-16-4-2-3-5-19(16)33(28,29)26-8-10-31-11-9-26/h2-7,12,20H,8-11,13-14H2,1H3,(H2,24,25,27).
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea?
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea has a molecular weight of 485.51 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 46445553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).