N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

C18H20FN3O3S2 — CID 7779669

IUPACN-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1F
InChIInChI=1S/C18H20FN3O3S2/c1-13-4-5-14(10-16(13)19)21-17(23)12-26-18-7-6-15(11-20-18)27(24,25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,21,23)
InChIKeyVHNYHOJAZGOAIC-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.04
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 7779669) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID7779669
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1F
InChIInChI=1S/C18H20FN3O3S2/c1-13-4-5-14(10-16(13)19)21-17(23)12-26-18-7-6-15(11-20-18)27(24,25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,21,23)
InChIKeyVHNYHOJAZGOAIC-UHFFFAOYSA-N
XLogP3.04
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (CID 7779669) is N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is VHNYHOJAZGOAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c1-13-4-5-14(10-16(13)19)21-17(23)12-26-18-7-6-15(11-20-18)27(24,25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,21,23).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 7779669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).