(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H29ClF3N5O6S — CID 118181012

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCn1cc(S(=O)(=O)N2C[C@H](C(C)(C)NC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C23H29ClF3N5O6S/c1-7-31-11-17(19(24)30-31)39(35,36)32-12-18(21(3,4)29-13(2)33)37-16-9-8-14(10-15(16)32)28-20(34)38-22(5,6)23(25,26)27/h8-11,18H,7,12H2,1-6H3,(H,28,34)(H,29,33)/t18-/m1/s1
InChIKeySHYVHGGMQMQESF-GOSISDBHSA-N
MW596.03 g/mol
LogP4.32
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181012) has the molecular formula C23H29ClF3N5O6S and a molecular weight of 596.03 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118181012
Molecular FormulaC23H29ClF3N5O6S
Molecular Weight596.03 g/mol
Exact Mass595.15
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCn1cc(S(=O)(=O)N2C[C@H](C(C)(C)NC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C23H29ClF3N5O6S/c1-7-31-11-17(19(24)30-31)39(35,36)32-12-18(21(3,4)29-13(2)33)37-16-9-8-14(10-15(16)32)28-20(34)38-22(5,6)23(25,26)27/h8-11,18H,7,12H2,1-6H3,(H,28,34)(H,29,33)/t18-/m1/s1
InChIKeySHYVHGGMQMQESF-GOSISDBHSA-N
XLogP4.32
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.03
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181012) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H](C(C)(C)NC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is SHYVHGGMQMQESF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29ClF3N5O6S/c1-7-31-11-17(19(24)30-31)39(35,36)32-12-18(21(3,4)29-13(2)33)37-16-9-8-14(10-15(16)32)28-20(34)38-22(5,6)23(25,26)27/h8-11,18H,7,12H2,1-6H3,(H,28,34)(H,29,33)/t18-/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 596.03 g/mol, XLogP of 4.32, 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-[(2R)-2-(2-acetamidopropan-2-yl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).