4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane

C23H35ClF2N2O3S — CID 145366832

IUPAC4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane
SMILESCCCCC(C)C.CCO.CN.O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(SO)c1
InChIInChI=1S/C13H8ClF2NO2S.C7H16.C2H6O.CH5N/c14-9-3-1-7(5-12(9)20-19)13(18)17-8-2-4-10(15)11(16)6-8;1-4-5-6-7(2)3;1-2-3;1-2/h1-6,19H,(H,17,18);7H,4-6H2,1-3H3;3H,2H2,1H3;2H2,1H3
InChIKeyNIZJLWMNQAAHTA-UHFFFAOYSA-N
MW493.06 g/mol
LogP6.84
Rot. Bonds6

About 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane

4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane (PubChem CID 145366832) has the molecular formula C23H35ClF2N2O3S and a molecular weight of 493.06 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane.

Molecular Properties

Compound Name4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane
PubChem CID145366832
Molecular FormulaC23H35ClF2N2O3S
Molecular Weight493.06 g/mol
Exact Mass492.20
IUPAC Name4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane
SMILESCCCCC(C)C.CCO.CN.O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(SO)c1
InChIInChI=1S/C13H8ClF2NO2S.C7H16.C2H6O.CH5N/c14-9-3-1-7(5-12(9)20-19)13(18)17-8-2-4-10(15)11(16)6-8;1-4-5-6-7(2)3;1-2-3;1-2/h1-6,19H,(H,17,18);7H,4-6H2,1-3H3;3H,2H2,1H3;2H2,1H3
InChIKeyNIZJLWMNQAAHTA-UHFFFAOYSA-N
XLogP6.84
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.06
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(3,4-difluorophenyl)-3-(methylaminomethylsulfanyl)benzamide
CID 167246710
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-hydroxysulfanylbenzamide
CID 145366859
4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366699
N-[4-(butan-2-ylamino)phenyl]-3,4-difluorobenzamide
CID 112980494
3,4-difluoro-N-[4-(pentylamino)phenyl]benzamide
CID 112985224
1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109043761
2-chloro-5-[(3,4-difluorobenzoyl)amino]benzoic acid
CID 60748188
N-(3-amino-4-chlorophenyl)-3-chloro-4-fluorobenzamide
CID 82875366

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane?
The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane (CID 145366832) is 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane.
What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane?
The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane is CCCCC(C)C.CCO.CN.O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(SO)c1.
What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane?
The InChIKey is NIZJLWMNQAAHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO2S.C7H16.C2H6O.CH5N/c14-9-3-1-7(5-12(9)20-19)13(18)17-8-2-4-10(15)11(16)6-8;1-4-5-6-7(2)3;1-2-3;1-2/h1-6,19H,(H,17,18);7H,4-6H2,1-3H3;3H,2H2,1H3;2H2,1H3.
What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane?
4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane has a molecular weight of 493.06 g/mol, XLogP of 6.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane is sourced from PubChem (CID 145366832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).