3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane

C17H26ClFN2O4S — CID 160918985

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)C[C@@H]1COC(C)(C)O1.S
InChIInChI=1S/C17H24ClFN2O4.H2S/c1-17(2)24-10-13(25-17)7-12(9-22)21(3)16(23)20-8-11-5-4-6-14(19)15(11)18;/h4-6,12-13,22H,7-10H2,1-3H3,(H,20,23);1H2/t12-,13+;/m0./s1
InChIKeySRTYHLGHLSYRJF-JHEYCYPBSA-N
MW408.92 g/mol
LogP2.64
Rot. Bonds6

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane

3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane (PubChem CID 160918985) has the molecular formula C17H26ClFN2O4S and a molecular weight of 408.92 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane
PubChem CID160918985
Molecular FormulaC17H26ClFN2O4S
Molecular Weight408.92 g/mol
Exact Mass408.13
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)C[C@@H]1COC(C)(C)O1.S
InChIInChI=1S/C17H24ClFN2O4.H2S/c1-17(2)24-10-13(25-17)7-12(9-22)21(3)16(23)20-8-11-5-4-6-14(19)15(11)18;/h4-6,12-13,22H,7-10H2,1-3H3,(H,20,23);1H2/t12-,13+;/m0./s1
InChIKeySRTYHLGHLSYRJF-JHEYCYPBSA-N
XLogP2.64
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea
CID 66622306
1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 76654978
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 160985099
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
CID 123426568
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
CID 91807966
[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate
CID 123138922
2-[2-(aminomethyl)phenyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]acetamide
CID 107389450
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dimethylurea
CID 103800989
1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane
CID 159644242
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
CID 143763798
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
4-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103762524

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane (CID 160918985) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane is CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)C[C@@H]1COC(C)(C)O1.S.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane?
The InChIKey is SRTYHLGHLSYRJF-JHEYCYPBSA-N. The full InChI is InChI=1S/C17H24ClFN2O4.H2S/c1-17(2)24-10-13(25-17)7-12(9-22)21(3)16(23)20-8-11-5-4-6-14(19)15(11)18;/h4-6,12-13,22H,7-10H2,1-3H3,(H,20,23);1H2/t12-,13+;/m0./s1.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane?
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane has a molecular weight of 408.92 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane is sourced from PubChem (CID 160918985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).