2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide

C28H32ClN5O3S — CID 58509095

About 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide (PubChem CID 58509095) has the molecular formula C28H32ClN5O3S and a molecular weight of 554.12 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide.

Molecular Properties

• Compound Name: 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide
• PubChem CID: 58509095
• Molecular Formula: C28H32ClN5O3S
• Molecular Weight: 554.12 g/mol
• Exact Mass: 553.19
• IUPAC Name: 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide
• SMILES: Cc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C28H32ClN5O3S/c1-20-7-4-10-24(29)27(20)38(36,37)31-25(13-16-34-15-6-9-23(34)18-30)28(35)33(3)19-21-11-12-26-22(17-21)8-5-14-32(26)2/h4,6-7,9-12,15,17,25,31H,5,8,13-14,16,19H2,1-3H3
• InChIKey: FEUMBRFLFHVEOJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.12
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide?

The IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide (CID 58509095) is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide.

What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide?

The canonical SMILES for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide is Cc1cccc(Cl)c1S(=O)(=O)NC(CCn1cccc1C#N)C(=O)N(C)Cc1ccc2c(c1)CCCN2C.

What is the InChIKey of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide?

The InChIKey is FEUMBRFLFHVEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3S/c1-20-7-4-10-24(29)27(20)38(36,37)31-25(13-16-34-15-6-9-23(34)18-30)28(35)33(3)19-21-11-12-26-22(17-21)8-5-14-32(26)2/h4,6-7,9-12,15,17,25,31H,5,8,13-14,16,19H2,1-3H3.

What are the key properties of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide?

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide has a molecular weight of 554.12 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butanamide is sourced from PubChem (CID 58509095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).