tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate

C22H27BrN2O5S — CID 129293253

IUPACtert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
SMILESCc1cccc(S(=O)(=O)N2C[C@H](CCNC(=O)OC(C)(C)C)Oc3ccc(Br)cc32)c1
InChIInChI=1S/C22H27BrN2O5S/c1-15-6-5-7-18(12-15)31(27,28)25-14-17(10-11-24-21(26)30-22(2,3)4)29-20-9-8-16(23)13-19(20)25/h5-9,12-13,17H,10-11,14H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyLSODWBQZDXNAIU-KRWDZBQOSA-N
MW511.44 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate

tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate (PubChem CID 129293253) has the molecular formula C22H27BrN2O5S and a molecular weight of 511.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
PubChem CID129293253
Molecular FormulaC22H27BrN2O5S
Molecular Weight511.44 g/mol
Exact Mass510.08
IUPAC Nametert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
SMILESCc1cccc(S(=O)(=O)N2C[C@H](CCNC(=O)OC(C)(C)C)Oc3ccc(Br)cc32)c1
InChIInChI=1S/C22H27BrN2O5S/c1-15-6-5-7-18(12-15)31(27,28)25-14-17(10-11-24-21(26)30-22(2,3)4)29-20-9-8-16(23)13-19(20)25/h5-9,12-13,17H,10-11,14H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyLSODWBQZDXNAIU-KRWDZBQOSA-N
XLogP4.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate
CID 149275652
tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187268
tert-butyl N-[2-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
CID 129306845
tert-butyl 2-[(2S)-2-[2-(2-methylpropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 153038085
tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate
CID 118033514
(3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
CID 146689653
tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate
CID 69092215
2-[(2S)-4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 118187326
2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 122615026
3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid
CID 160614159
3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 159678470
tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 163609792

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate (CID 129293253) is tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate is Cc1cccc(S(=O)(=O)N2C[C@H](CCNC(=O)OC(C)(C)C)Oc3ccc(Br)cc32)c1.
What is the InChIKey of tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate?
The InChIKey is LSODWBQZDXNAIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27BrN2O5S/c1-15-6-5-7-18(12-15)31(27,28)25-14-17(10-11-24-21(26)30-22(2,3)4)29-20-9-8-16(23)13-19(20)25/h5-9,12-13,17H,10-11,14H2,1-4H3,(H,24,26)/t17-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate has a molecular weight of 511.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate is sourced from PubChem (CID 129293253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).