N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

C25H31F2N3O3S2 — CID 158421648

About N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 158421648) has the molecular formula C25H31F2N3O3S2 and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 158421648
• Molecular Formula: C25H31F2N3O3S2
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
• SMILES: CC(C)CN(C[C@@H](O)C(N)Cc1cc(F)cc(F)c1)S(=O)(=O)c1ccc2nc(CC3CC3)sc2c1
• InChI: InChI=1S/C25H31F2N3O3S2/c1-15(2)13-30(14-23(31)21(28)9-17-7-18(26)11-19(27)8-17)35(32,33)20-5-6-22-24(12-20)34-25(29-22)10-16-3-4-16/h5-8,11-12,15-16,21,23,31H,3-4,9-10,13-14,28H2,1-2H3/t21?,23-/m1/s1
• InChIKey: NVHWJUWNSRLUFY-JFGZAKSSSA-N
• XLogP: 4.10
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 158421648) is N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is CC(C)CN(C[C@@H](O)C(N)Cc1cc(F)cc(F)c1)S(=O)(=O)c1ccc2nc(CC3CC3)sc2c1.

What is the InChIKey of N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

The InChIKey is NVHWJUWNSRLUFY-JFGZAKSSSA-N. The full InChI is InChI=1S/C25H31F2N3O3S2/c1-15(2)13-30(14-23(31)21(28)9-17-7-18(26)11-19(27)8-17)35(32,33)20-5-6-22-24(12-20)34-25(29-22)10-16-3-4-16/h5-8,11-12,15-16,21,23,31H,3-4,9-10,13-14,28H2,1-2H3/t21?,23-/m1/s1.

What are the key properties of N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 523.67 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 158421648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).