1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile

C21H25Cl2N5OS — CID 143877407

IUPAC1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC(NSc1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C21H25Cl2N5OS/c22-17-12-16(13-18(23)20(17)25)30-26-19(7-11-27-10-5-6-15(27)14-24)21(29)28-8-3-1-2-4-9-28/h5-6,10,12-13,19,26H,1-4,7-9,11,25H2
InChIKeyYEMRKXGOCWSWRE-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.71
Rot. Bonds7

About 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile

1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile (PubChem CID 143877407) has the molecular formula C21H25Cl2N5OS and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
PubChem CID143877407
Molecular FormulaC21H25Cl2N5OS
Molecular Weight466.44 g/mol
Exact Mass465.12
IUPAC Name1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CCC(NSc1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C21H25Cl2N5OS/c22-17-12-16(13-18(23)20(17)25)30-26-19(7-11-27-10-5-6-15(27)14-24)21(29)28-8-3-1-2-4-9-28/h5-6,10,12-13,19,26H,1-4,7-9,11,25H2
InChIKeyYEMRKXGOCWSWRE-UHFFFAOYSA-N
XLogP4.71
TPSA87.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 58509115
1-[4-(3-hydroxypiperidin-1-yl)-3-(1H-indol-4-ylsulfanylamino)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877375
2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 143877504
1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877594
1-[3-(1H-indol-4-ylsulfanylamino)-4-oxo-4-(4-oxopiperidin-1-yl)butyl]pyrrole-2-carbonitrile
CID 143877417
1-[3-(1H-indazol-4-ylsulfanylamino)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877386
2-chloro-4-cyano-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509369
1-[3-(1H-indol-4-ylsulfanylamino)-4-[7-(methylaminosulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877345
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409
2,6-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509406
N-[4-(2-cyanopyrrol-1-yl)-1-(1,4-oxazepan-4-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509167
3-chloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide
CID 58509126

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile (CID 143877407) is 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile is N#Cc1cccn1CCC(NSc1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCCC1.
What is the InChIKey of 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
The InChIKey is YEMRKXGOCWSWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5OS/c22-17-12-16(13-18(23)20(17)25)30-26-19(7-11-27-10-5-6-15(27)14-24)21(29)28-8-3-1-2-4-9-28/h5-6,10,12-13,19,26H,1-4,7-9,11,25H2.
What are the key properties of 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile?
1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile has a molecular weight of 466.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 143877407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).