N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide

C17H18FNOS — CID 107020657

IUPACN-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C17H18FNOS/c1-12(2)19(11-13-6-4-3-5-7-13)17(20)14-8-9-15(18)16(21)10-14/h3-10,12,21H,11H2,1-2H3
InChIKeyPAIAVTLDIOBHAW-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.17
Rot. Bonds4

About N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide

N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide (PubChem CID 107020657) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide
PubChem CID107020657
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC NameN-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C17H18FNOS/c1-12(2)19(11-13-6-4-3-5-7-13)17(20)14-8-9-15(18)16(21)10-14/h3-10,12,21H,11H2,1-2H3
InChIKeyPAIAVTLDIOBHAW-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-propan-2-yl-3-sulfanyl-N-(thiophen-2-ylmethyl)benzamide
CID 107024895
(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 113227314
N-benzyl-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81457215
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482
N-benzyl-2-fluoro-5-methyl-N-propan-2-ylbenzamide
CID 62509539
N-[(3,4-difluorophenyl)methyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 127031794
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
4-N-benzyl-1-N-methyl-1-N-phenyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109048603
N-benzyl-4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 30099628
N-benzyl-2-[(2-fluorophenyl)methylamino]-N-propan-2-ylpyridine-4-carboxamide
CID 109170485
N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide
CID 113396883
N-benzyl-N-propan-2-ylacetamide
CID 23534449

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide?
The IUPAC name of N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide (CID 107020657) is N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide.
What is the SMILES notation for N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide?
The canonical SMILES for N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide is CC(C)N(Cc1ccccc1)C(=O)c1ccc(F)c(S)c1.
What is the InChIKey of N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide?
The InChIKey is PAIAVTLDIOBHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-12(2)19(11-13-6-4-3-5-7-13)17(20)14-8-9-15(18)16(21)10-14/h3-10,12,21H,11H2,1-2H3.
What are the key properties of N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide?
N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide has a molecular weight of 303.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-fluoro-N-propan-2-yl-3-sulfanylbenzamide is sourced from PubChem (CID 107020657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).