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

C22H27ClF3N5O6S — CID 118181081

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-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@H](C)NC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C22H27ClF3N5O6S/c1-6-30-11-18(19(23)29-30)38(34,35)31-10-17(12(2)27-13(3)32)36-16-8-7-14(9-15(16)31)28-20(33)37-21(4,5)22(24,25)26/h7-9,11-12,17H,6,10H2,1-5H3,(H,27,32)(H,28,33)/t12-,17+/m0/s1
InChIKeyKJBQKLWLPWSHJF-YVEFUNNKSA-N
MW582.00 g/mol
LogP3.93
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-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-[(1S)-1-acetamidoethyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181081) has the molecular formula C22H27ClF3N5O6S and a molecular weight of 582.00 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-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-[(1S)-1-acetamidoethyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118181081
Molecular FormulaC22H27ClF3N5O6S
Molecular Weight582.00 g/mol
Exact Mass581.13
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-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@H](C)NC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C22H27ClF3N5O6S/c1-6-30-11-18(19(23)29-30)38(34,35)31-10-17(12(2)27-13(3)32)36-16-8-7-14(9-15(16)31)28-20(33)37-21(4,5)22(24,25)26/h7-9,11-12,17H,6,10H2,1-5H3,(H,27,32)(H,28,33)/t12-,17+/m0/s1
InChIKeyKJBQKLWLPWSHJF-YVEFUNNKSA-N
XLogP3.93
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.00
LogP ≤ 53.93
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-[(1S)-1-acetamidoethyl]-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-[(1S)-1-acetamidoethyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181081) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-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-[(1S)-1-acetamidoethyl]-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-[(1S)-1-acetamidoethyl]-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@H](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-[(1S)-1-acetamidoethyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is KJBQKLWLPWSHJF-YVEFUNNKSA-N. The full InChI is InChI=1S/C22H27ClF3N5O6S/c1-6-30-11-18(19(23)29-30)38(34,35)31-10-17(12(2)27-13(3)32)36-16-8-7-14(9-15(16)31)28-20(33)37-21(4,5)22(24,25)26/h7-9,11-12,17H,6,10H2,1-5H3,(H,27,32)(H,28,33)/t12-,17+/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1S)-1-acetamidoethyl]-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-[(1S)-1-acetamidoethyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 582.00 g/mol, XLogP of 3.93, 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-[(1S)-1-acetamidoethyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).