(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H30F3N5O9S2 — CID 118180830

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCn1cc(S(=O)(=O)N2C[C@H](CNS(C)(=O)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1
InChIInChI=1S/C22H30F3N5O9S2/c1-5-29-13-18(19(28-29)37-9-8-31)41(35,36)30-12-15(11-26-40(4,33)34)38-17-7-6-14(10-16(17)30)27-20(32)39-21(2,3)22(23,24)25/h6-7,10,13,15,26,31H,5,8-9,11-12H2,1-4H3,(H,27,32)/t15-/m0/s1
InChIKeyJXUZETRZNHSQKQ-HNNXBMFYSA-N
MW629.64 g/mol
LogP1.67
Rot. Bonds11

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180830) has the molecular formula C22H30F3N5O9S2 and a molecular weight of 629.64 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180830
Molecular FormulaC22H30F3N5O9S2
Molecular Weight629.64 g/mol
Exact Mass629.14
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCn1cc(S(=O)(=O)N2C[C@H](CNS(C)(=O)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1
InChIInChI=1S/C22H30F3N5O9S2/c1-5-29-13-18(19(28-29)37-9-8-31)41(35,36)30-12-15(11-26-40(4,33)34)38-17-7-6-14(10-16(17)30)27-20(32)39-21(2,3)22(23,24)25/h6-7,10,13,15,26,31H,5,8-9,11-12H2,1-4H3,(H,27,32)/t15-/m0/s1
InChIKeyJXUZETRZNHSQKQ-HNNXBMFYSA-N
XLogP1.67
TPSA178.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122638105
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2-[(2,2,2-trifluoroethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 129168853
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122616211
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187392
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 162127819
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-(difluoromethyl)-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633154
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180796
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123961118
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180746
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873551
3-[4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
CID 122638107
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157113629

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180830) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-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-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H](CNS(C)(=O)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is JXUZETRZNHSQKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30F3N5O9S2/c1-5-29-13-18(19(28-29)37-9-8-31)41(35,36)30-12-15(11-26-40(4,33)34)38-17-7-6-14(10-16(17)30)27-20(32)39-21(2,3)22(23,24)25/h6-7,10,13,15,26,31H,5,8-9,11-12H2,1-4H3,(H,27,32)/t15-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 629.64 g/mol, XLogP of 1.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-2-(methanesulfonamidomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).