2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide

C19H16ClN3O3S — CID 35138401

IUPAC2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-13-3-1-12(2-4-13)15-6-8-19(23(15)21)27-10-18(24)22-14-5-7-16-17(9-14)26-11-25-16/h1-9H,10-11,21H2,(H,22,24)
InChIKeyZDWNJXOVCGWQIP-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.98
Rot. Bonds5

About 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide

2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 35138401) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID35138401
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c20-13-3-1-12(2-4-13)15-6-8-19(23(15)21)27-10-18(24)22-14-5-7-16-17(9-14)26-11-25-16/h1-9H,10-11,21H2,(H,22,24)
InChIKeyZDWNJXOVCGWQIP-UHFFFAOYSA-N
XLogP3.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2121911
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 43996496
N-(1,3-benzodioxol-5-yl)-2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 34637926
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 22428715
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methylanilino)acetamide
CID 26439030
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7561769
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060708
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)sulfonylamino]acetamide
CID 1210774

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide (CID 35138401) is 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide is Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is ZDWNJXOVCGWQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-13-3-1-12(2-4-13)15-6-8-19(23(15)21)27-10-18(24)22-14-5-7-16-17(9-14)26-11-25-16/h1-9H,10-11,21H2,(H,22,24).
What are the key properties of 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide?
2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 401.88 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 35138401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).