4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

C21H25Cl2N5O3S — CID 58509246

IUPAC4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCCCN1C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C21H25Cl2N5O3S/c1-14-5-2-3-9-28(14)21(29)19(7-10-27-8-4-6-15(27)13-24)26-32(30,31)16-11-17(22)20(25)18(23)12-16/h4,6,8,11-12,14,19,26H,2-3,5,7,9-10,25H2,1H3
InChIKeyWPYNFVJDHQRBAL-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.39
Rot. Bonds7

About 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 58509246) has the molecular formula C21H25Cl2N5O3S and a molecular weight of 498.44 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID58509246
Molecular FormulaC21H25Cl2N5O3S
Molecular Weight498.44 g/mol
Exact Mass497.11
IUPAC Name4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC1CCCCN1C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C21H25Cl2N5O3S/c1-14-5-2-3-9-28(14)21(29)19(7-10-27-8-4-6-15(27)13-24)26-32(30,31)16-11-17(22)20(25)18(23)12-16/h4,6,8,11-12,14,19,26H,2-3,5,7,9-10,25H2,1H3
InChIKeyWPYNFVJDHQRBAL-UHFFFAOYSA-N
XLogP3.39
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 58509246) is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC1CCCCN1C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is WPYNFVJDHQRBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3S/c1-14-5-2-3-9-28(14)21(29)19(7-10-27-8-4-6-15(27)13-24)26-32(30,31)16-11-17(22)20(25)18(23)12-16/h4,6,8,11-12,14,19,26H,2-3,5,7,9-10,25H2,1H3.
What are the key properties of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 498.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).