(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H26F4N4O6S — CID 118180962

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCn1cccc1C(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C26H26F4N4O6S/c1-25(2,26(28,29)30)40-24(36)32-17-8-11-22-21(13-17)34(41(37,38)19-9-6-16(27)7-10-19)15-18(39-22)14-31-23(35)20-5-4-12-33(20)3/h4-13,18H,14-15H2,1-3H3,(H,31,35)(H,32,36)/t18-/m0/s1
InChIKeyNRJOUFJBGRDONY-SFHVURJKSA-N
MW598.58 g/mol
LogP4.44
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180962) has the molecular formula C26H26F4N4O6S and a molecular weight of 598.58 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180962
Molecular FormulaC26H26F4N4O6S
Molecular Weight598.58 g/mol
Exact Mass598.15
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCn1cccc1C(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C26H26F4N4O6S/c1-25(2,26(28,29)30)40-24(36)32-17-8-11-22-21(13-17)34(41(37,38)19-9-6-16(27)7-10-19)15-18(39-22)14-31-23(35)20-5-4-12-33(20)3/h4-13,18H,14-15H2,1-3H3,(H,31,35)(H,32,36)/t18-/m0/s1
InChIKeyNRJOUFJBGRDONY-SFHVURJKSA-N
XLogP4.44
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180962) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-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-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cn1cccc1C(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is NRJOUFJBGRDONY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26F4N4O6S/c1-25(2,26(28,29)30)40-24(36)32-17-8-11-22-21(13-17)34(41(37,38)19-9-6-16(27)7-10-19)15-18(39-22)14-31-23(35)20-5-4-12-33(20)3/h4-13,18H,14-15H2,1-3H3,(H,31,35)(H,32,36)/t18-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 598.58 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).