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

C21H25Cl2N5O4S — CID 58509115

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

4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 58509115) has the molecular formula C21H25Cl2N5O4S and a molecular weight of 514.44 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
• PubChem CID: 58509115
• Molecular Formula: C21H25Cl2N5O4S
• Molecular Weight: 514.44 g/mol
• Exact Mass: 513.10
• IUPAC Name: 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
• SMILES: N#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCC(CO)CC1
• InChI: InChI=1S/C21H25Cl2N5O4S/c22-17-10-16(11-18(23)20(17)25)33(31,32)26-19(5-9-27-6-1-2-15(27)12-24)21(30)28-7-3-14(13-29)4-8-28/h1-2,6,10-11,14,19,26,29H,3-5,7-9,13,25H2
• InChIKey: KFPVCLSCJSEWGR-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 141.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?

The IUPAC name of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide (CID 58509115) is 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-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-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?

The canonical SMILES for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCC(CO)CC1.

What is the InChIKey of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?

The InChIKey is KFPVCLSCJSEWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O4S/c22-17-10-16(11-18(23)20(17)25)33(31,32)26-19(5-9-27-6-1-2-15(27)12-24)21(30)28-7-3-14(13-29)4-8-28/h1-2,6,10-11,14,19,26,29H,3-5,7-9,13,25H2.

What are the key properties of 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide?

4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 514.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).