2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H29N4O3S+ — CID 8973090

IUPAC2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCn1cccc1[C@@H]1CCC[NH+]1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H28N4O3S/c1-23-11-5-9-19(23)20-10-6-12-24(20)16-21(26)22-17-7-4-8-18(15-17)29(27,28)25-13-2-3-14-25/h4-5,7-9,11,15,20H,2-3,6,10,12-14,16H2,1H3,(H,22,26)/p+1/t20-/m0/s1
InChIKeyQJCSMGCCDDUKBF-FQEVSTJZSA-O
MW417.56 g/mol
LogP1.17
Rot. Bonds6

About 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 8973090) has the molecular formula C21H29N4O3S+ and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID8973090
Molecular FormulaC21H29N4O3S+
Molecular Weight417.56 g/mol
Exact Mass417.20
IUPAC Name2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCn1cccc1[C@@H]1CCC[NH+]1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H28N4O3S/c1-23-11-5-9-19(23)20-10-6-12-24(20)16-21(26)22-17-7-4-8-18(15-17)29(27,28)25-13-2-3-14-25/h4-5,7-9,11,15,20H,2-3,6,10,12-14,16H2,1H3,(H,22,26)/p+1/t20-/m0/s1
InChIKeyQJCSMGCCDDUKBF-FQEVSTJZSA-O
XLogP1.17
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8976101
2-[(3R)-3-methylpiperidin-1-ium-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8903503
2-[(3S)-3-methylpiperidin-1-ium-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8903505
N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973187
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8975349
2-(cyclopropylmethylamino)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 119672230
2-(cyclooctylamino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9265434
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 18205489
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 8973090) is 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is Cn1cccc1[C@@H]1CCC[NH+]1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is QJCSMGCCDDUKBF-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H28N4O3S/c1-23-11-5-9-19(23)20-10-6-12-24(20)16-21(26)22-17-7-4-8-18(15-17)29(27,28)25-13-2-3-14-25/h4-5,7-9,11,15,20H,2-3,6,10,12-14,16H2,1H3,(H,22,26)/p+1/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 417.56 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 8973090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).