[3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium

C33H38ClN4O3S+ — CID 163580855

About [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium

[3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium (PubChem CID 163580855) has the molecular formula C33H38ClN4O3S+ and a molecular weight of 606.21 g/mol. Its IUPAC name is [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium.

Molecular Properties

• Compound Name: [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium
• PubChem CID: 163580855
• Molecular Formula: C33H38ClN4O3S+
• Molecular Weight: 606.21 g/mol
• Exact Mass: 605.23
• IUPAC Name: [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium
• SMILES: C[C@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc([ClH+])c1)CCC2(C)C)c1ccccc1
• InChI: InChI=1S/C33H38ClN4O3S/c1-23(24-9-6-5-7-10-24)19-32(39)38(22-31-35-17-18-37(31)4)26-13-14-29-28(21-26)30(15-16-33(29,2)3)36-42(40,41)27-12-8-11-25(34)20-27/h5-14,17-18,20-21,23,30,34,36H,15-16,19,22H2,1-4H3/q+1/t23-,30+/m1/s1
• InChIKey: GHKQUWHWYPAPFJ-DJUQAAIZSA-N
• XLogP: 5.93
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.21
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium?

The IUPAC name of [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium (CID 163580855) is [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium.

What is the SMILES notation for [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium?

The canonical SMILES for [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium is C[C@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc([ClH+])c1)CCC2(C)C)c1ccccc1.

What is the InChIKey of [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium?

The InChIKey is GHKQUWHWYPAPFJ-DJUQAAIZSA-N. The full InChI is InChI=1S/C33H38ClN4O3S/c1-23(24-9-6-5-7-10-24)19-32(39)38(22-31-35-17-18-37(31)4)26-13-14-29-28(21-26)30(15-16-33(29,2)3)36-42(40,41)27-12-8-11-25(34)20-27/h5-14,17-18,20-21,23,30,34,36H,15-16,19,22H2,1-4H3/q+1/t23-,30+/m1/s1.

What are the key properties of [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium?

[3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium has a molecular weight of 606.21 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(1S)-4,4-dimethyl-7-[(1-methylimidazol-2-yl)methyl-[(3R)-3-phenylbutanoyl]amino]-2,3-dihydro-1H-naphthalen-1-yl]sulfamoyl]phenyl]chloranium is sourced from PubChem (CID 163580855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).