3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide

C19H23N3O4S2 — CID 53112317

IUPAC3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)c1C
InChIInChI=1S/C19H23N3O4S2/c1-13-16(6-5-7-17(13)21-14(2)23)19(24)20-12-15-8-9-18(27-15)28(25,26)22-10-3-4-11-22/h5-9H,3-4,10-12H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyIIMKPBMFSPFXQC-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.73
Rot. Bonds6

About 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide

3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (PubChem CID 53112317) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
PubChem CID53112317
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)c1C
InChIInChI=1S/C19H23N3O4S2/c1-13-16(6-5-7-17(13)21-14(2)23)19(24)20-12-15-8-9-18(27-15)28(25,26)22-10-3-4-11-22/h5-9H,3-4,10-12H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyIIMKPBMFSPFXQC-UHFFFAOYSA-N
XLogP2.73
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
CID 53112446
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-(3-chloro-2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 35535192
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
5-ethyl-4-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 46593431
N-[[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 60516928
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide
CID 53112412
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
1-[5-(acetamidomethyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 154774764
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 39792074

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The IUPAC name of 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (CID 53112317) is 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is CC(=O)Nc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)c1C.
What is the InChIKey of 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The InChIKey is IIMKPBMFSPFXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-13-16(6-5-7-17(13)21-14(2)23)19(24)20-12-15-8-9-18(27-15)28(25,26)22-10-3-4-11-22/h5-9H,3-4,10-12H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide has a molecular weight of 421.54 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 53112317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).