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

C25H24ClF4N5O6S — CID 122627528

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCn1cc(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)cn1
InChIInChI=1S/C25H24ClF4N5O6S/c1-24(2,25(28,29)30)41-23(37)33-15-4-7-21-20(8-15)35(42(38,39)17-5-6-19(27)18(26)9-17)13-16(40-21)11-31-22(36)14-10-32-34(3)12-14/h4-10,12,16H,11,13H2,1-3H3,(H,31,36)(H,33,37)/t16-/m0/s1
InChIKeyOWDKDOOFJCDDOO-INIZCTEOSA-N
MW634.01 g/mol
LogP4.49
Rot. Bonds7

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627528) has the molecular formula C25H24ClF4N5O6S and a molecular weight of 634.01 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID122627528
Molecular FormulaC25H24ClF4N5O6S
Molecular Weight634.01 g/mol
Exact Mass633.11
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCn1cc(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)cn1
InChIInChI=1S/C25H24ClF4N5O6S/c1-24(2,25(28,29)30)41-23(37)33-15-4-7-21-20(8-15)35(42(38,39)17-5-6-19(27)18(26)9-17)13-16(40-21)11-31-22(36)14-10-32-34(3)12-14/h4-10,12,16H,11,13H2,1-3H3,(H,31,36)(H,33,37)/t16-/m0/s1
InChIKeyOWDKDOOFJCDDOO-INIZCTEOSA-N
XLogP4.49
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.01
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627528) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cn1cc(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)cn1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is OWDKDOOFJCDDOO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24ClF4N5O6S/c1-24(2,25(28,29)30)41-23(37)33-15-4-7-21-20(8-15)35(42(38,39)17-5-6-19(27)18(26)9-17)13-16(40-21)11-31-22(36)14-10-32-34(3)12-14/h4-10,12,16H,11,13H2,1-3H3,(H,31,36)(H,33,37)/t16-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 634.01 g/mol, XLogP of 4.49, 7 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-chloro-4-fluorophenyl)sulfonyl-2-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).