(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H27F3N6O5S — CID 118187633

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C3CC3)c1)C[C@H](CCc1nn[nH]n1)O2)C(F)(F)F
InChIInChI=1S/C25H27F3N6O5S/c1-24(2,25(26,27)28)39-23(35)29-17-8-10-21-20(13-17)34(14-18(38-21)9-11-22-30-32-33-31-22)40(36,37)19-5-3-4-16(12-19)15-6-7-15/h3-5,8,10,12-13,15,18H,6-7,9,11,14H2,1-2H3,(H,29,35)(H,30,31,32,33)/t18-/m0/s1
InChIKeyHCGFHMLLSYWNFX-SFHVURJKSA-N
MW580.59 g/mol
LogP4.56
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187633) has the molecular formula C25H27F3N6O5S and a molecular weight of 580.59 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118187633
Molecular FormulaC25H27F3N6O5S
Molecular Weight580.59 g/mol
Exact Mass580.17
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C3CC3)c1)C[C@H](CCc1nn[nH]n1)O2)C(F)(F)F
InChIInChI=1S/C25H27F3N6O5S/c1-24(2,25(26,27)28)39-23(35)29-17-8-10-21-20(13-17)34(14-18(38-21)9-11-22-30-32-33-31-22)40(36,37)19-5-3-4-16(12-19)15-6-7-15/h3-5,8,10,12-13,15,18H,6-7,9,11,14H2,1-2H3,(H,29,35)(H,30,31,32,33)/t18-/m0/s1
InChIKeyHCGFHMLLSYWNFX-SFHVURJKSA-N
XLogP4.56
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187633) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C3CC3)c1)C[C@H](CCc1nn[nH]n1)O2)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is HCGFHMLLSYWNFX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27F3N6O5S/c1-24(2,25(26,27)28)39-23(35)29-17-8-10-21-20(13-17)34(14-18(38-21)9-11-22-30-32-33-31-22)40(36,37)19-5-3-4-16(12-19)15-6-7-15/h3-5,8,10,12-13,15,18H,6-7,9,11,14H2,1-2H3,(H,29,35)(H,30,31,32,33)/t18-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 580.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-[2-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).