N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene

C21H26F2N2O2S — CID 177192646

IUPACN-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1F.NSc1cccc(NC(=O)C2CCCCCC2)c1
InChIInChI=1S/C14H20N2OS.C7H6F2O/c15-18-13-9-5-8-12(10-13)16-14(17)11-6-3-1-2-4-7-11;1-10-6-4-2-3-5(8)7(6)9/h5,8-11H,1-4,6-7,15H2,(H,16,17);2-4H,1H3
InChIKeyXNCDAIIGPZCRJN-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.53
Rot. Bonds4

About N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene

N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene (PubChem CID 177192646) has the molecular formula C21H26F2N2O2S and a molecular weight of 408.51 g/mol. Its IUPAC name is N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene.

Molecular Properties

Compound NameN-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene
PubChem CID177192646
Molecular FormulaC21H26F2N2O2S
Molecular Weight408.51 g/mol
Exact Mass408.17
IUPAC NameN-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1F.NSc1cccc(NC(=O)C2CCCCCC2)c1
InChIInChI=1S/C14H20N2OS.C7H6F2O/c15-18-13-9-5-8-12(10-13)16-14(17)11-6-3-1-2-4-7-11;1-10-6-4-2-3-5(8)7(6)9/h5,8-11H,1-4,6-7,15H2,(H,16,17);2-4H,1H3
InChIKeyXNCDAIIGPZCRJN-UHFFFAOYSA-N
XLogP5.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminosulfanylphenyl)-2-(2-methoxyphenyl)cyclopentane-1-carboxamide
CID 177193234
N-[3-(cyclohexanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880083
(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
CID 177192830
N-[3-(cyclopentanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880084
N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
4-N-(2,6-difluorophenyl)-1-N-(3-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151046
1,2-difluoro-3-methoxybenzene;N-(2-sulfinamoyl-4-pyridinyl)oxane-3-carboxamide
CID 177192655
1,2-difluoro-3-methoxybenzene;N-[2-(1,2-dihydroxyethyl)-4-pyridinyl]-3,3-difluorocyclohexane-1-carboxamide
CID 177192836
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907742
3-(cyclohexanecarbonylamino)-N-methoxybenzamide
CID 38039849
N-(4-acetamido-3-methoxyphenyl)cyclohexanecarboxamide
CID 53491142
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907743

Frequently Asked Questions

What is the IUPAC name of N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene?
The IUPAC name of N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene (CID 177192646) is N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene.
What is the SMILES notation for N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene?
The canonical SMILES for N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene is COc1cccc(F)c1F.NSc1cccc(NC(=O)C2CCCCCC2)c1.
What is the InChIKey of N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene?
The InChIKey is XNCDAIIGPZCRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS.C7H6F2O/c15-18-13-9-5-8-12(10-13)16-14(17)11-6-3-1-2-4-7-11;1-10-6-4-2-3-5(8)7(6)9/h5,8-11H,1-4,6-7,15H2,(H,16,17);2-4H,1H3.
What are the key properties of N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene?
N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene has a molecular weight of 408.51 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminosulfanylphenyl)cycloheptanecarboxamide;1,2-difluoro-3-methoxybenzene is sourced from PubChem (CID 177192646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).