(4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide

C25H25F3IN3O3S — CID 126668634

About (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide

(4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide (PubChem CID 126668634) has the molecular formula C25H25F3IN3O3S and a molecular weight of 631.46 g/mol. Its IUPAC name is (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide
• PubChem CID: 126668634
• Molecular Formula: C25H25F3IN3O3S
• Molecular Weight: 631.46 g/mol
• Exact Mass: 631.06
• IUPAC Name: (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide
• SMILES: C[C@@]1(c2ccc(C(F)(F)F)cc2CCCCI)CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
• InChI: InChI=1S/C25H25F3IN3O3S/c1-24(20-8-6-18(25(26,27)28)15-17(20)5-2-3-11-29)10-14-35-22-16-19(7-9-21(22)24)36(33,34)32-23-30-12-4-13-31-23/h4,6-9,12-13,15-16H,2-3,5,10-11,14H2,1H3,(H,30,31,32)/t24-/m0/s1
• InChIKey: KUNJJLWQEVUCQN-DEOSSOPVSA-N
• XLogP: 6.14
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.46
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide?

The IUPAC name of (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide (CID 126668634) is (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide.

What is the SMILES notation for (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide?

The canonical SMILES for (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide is C[C@@]1(c2ccc(C(F)(F)F)cc2CCCCI)CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21.

What is the InChIKey of (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide?

The InChIKey is KUNJJLWQEVUCQN-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25F3IN3O3S/c1-24(20-8-6-18(25(26,27)28)15-17(20)5-2-3-11-29)10-14-35-22-16-19(7-9-21(22)24)36(33,34)32-23-30-12-4-13-31-23/h4,6-9,12-13,15-16H,2-3,5,10-11,14H2,1H3,(H,30,31,32)/t24-/m0/s1.

What are the key properties of (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide?

(4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide has a molecular weight of 631.46 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 126668634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).