tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H31F3N2O7S2 — CID 123909921

About tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123909921) has the molecular formula C26H31F3N2O7S2 and a molecular weight of 604.67 g/mol. Its IUPAC name is tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123909921
• Molecular Formula: C26H31F3N2O7S2
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.15
• IUPAC Name: tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CS(=O)(=O)C1CCCC1)O2
• InChI: InChI=1S/C26H31F3N2O7S2/c1-25(2,3)38-24(32)30-18-11-12-23-22(14-18)31(15-19(37-23)16-39(33,34)20-8-4-5-9-20)40(35,36)21-10-6-7-17(13-21)26(27,28)29/h6-7,10-14,19-20H,4-5,8-9,15-16H2,1-3H3,(H,30,32)
• InChIKey: BWHAAPAIULZRMN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123909921) is tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CS(=O)(=O)C1CCCC1)O2.

What is the InChIKey of tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is BWHAAPAIULZRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O7S2/c1-25(2,3)38-24(32)30-18-11-12-23-22(14-18)31(15-19(37-23)16-39(33,34)20-8-4-5-9-20)40(35,36)21-10-6-7-17(13-21)26(27,28)29/h6-7,10-14,19-20H,4-5,8-9,15-16H2,1-3H3,(H,30,32).

What are the key properties of tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 604.67 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123909921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).