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

C24H31ClF3N5O6S — CID 118185307

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCn1cc(S(=O)(=O)N2C[C@H](CC(C)(C)NC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C24H31ClF3N5O6S/c1-7-32-13-19(20(25)31-32)40(36,37)33-12-16(11-22(3,4)30-14(2)34)38-18-9-8-15(10-17(18)33)29-21(35)39-23(5,6)24(26,27)28/h8-10,13,16H,7,11-12H2,1-6H3,(H,29,35)(H,30,34)/t16-/m0/s1
InChIKeyXMNKJHNVGVEDJK-INIZCTEOSA-N
MW610.06 g/mol
LogP4.71
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(2-acetamido-2-methylpropyl)-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-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118185307) has the molecular formula C24H31ClF3N5O6S and a molecular weight of 610.06 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(2-acetamido-2-methylpropyl)-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-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118185307
Molecular FormulaC24H31ClF3N5O6S
Molecular Weight610.06 g/mol
Exact Mass609.16
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCn1cc(S(=O)(=O)N2C[C@H](CC(C)(C)NC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C24H31ClF3N5O6S/c1-7-32-13-19(20(25)31-32)40(36,37)33-12-16(11-22(3,4)30-14(2)34)38-18-9-8-15(10-17(18)33)29-21(35)39-23(5,6)24(26,27)28/h8-10,13,16H,7,11-12H2,1-6H3,(H,29,35)(H,30,34)/t16-/m0/s1
InChIKeyXMNKJHNVGVEDJK-INIZCTEOSA-N
XLogP4.71
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.06
LogP ≤ 54.71
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-[(2S)-2-(2-acetamido-2-methylpropyl)-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-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118185307) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(2-acetamido-2-methylpropyl)-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-[(2S)-2-(2-acetamido-2-methylpropyl)-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-[(2S)-2-(2-acetamido-2-methylpropyl)-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](CC(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-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is XMNKJHNVGVEDJK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31ClF3N5O6S/c1-7-32-13-19(20(25)31-32)40(36,37)33-12-16(11-22(3,4)30-14(2)34)38-18-9-8-15(10-17(18)33)29-21(35)39-23(5,6)24(26,27)28/h8-10,13,16H,7,11-12H2,1-6H3,(H,29,35)(H,30,34)/t16-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(2-acetamido-2-methylpropyl)-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-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 610.06 g/mol, XLogP of 4.71, 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)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118185307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).