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

C26H31F3N2O7S2 — CID 123909921

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CS(=O)(=O)C1CCCC1)O2
InChIInChI=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)
InChIKeyBWHAAPAIULZRMN-UHFFFAOYSA-N
MW604.67 g/mol
LogP5.37
Rot. Bonds6

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 NameTert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID123909921
Molecular FormulaC26H31F3N2O7S2
Molecular Weight604.67 g/mol
Exact Mass604.15
IUPAC Nametert-butyl N-[2-(cyclopentylsulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CS(=O)(=O)C1CCCC1)O2
InChIInChI=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)
InChIKeyBWHAAPAIULZRMN-UHFFFAOYSA-N
XLogP5.37
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).

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