(2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H26N2O4S — CID 94012556

IUPAC(2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C26H26N2O4S/c29-26(27-22-14-8-12-20-11-4-5-13-21(20)22)25-17-28(23-15-6-7-16-24(23)32-25)33(30,31)18-19-9-2-1-3-10-19/h1-7,9-11,13,15-16,22,25H,8,12,14,17-18H2,(H,27,29)/t22-,25+/m1/s1
InChIKeyPNRANISCPZBSPB-RDGATRHJSA-N
MW462.57 g/mol
LogP3.98
Rot. Bonds5

About (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94012556) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94012556
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name(2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C26H26N2O4S/c29-26(27-22-14-8-12-20-11-4-5-13-21(20)22)25-17-28(23-15-6-7-16-24(23)32-25)33(30,31)18-19-9-2-1-3-10-19/h1-7,9-11,13,15-16,22,25H,8,12,14,17-18H2,(H,27,29)/t22-,25+/m1/s1
InChIKeyPNRANISCPZBSPB-RDGATRHJSA-N
XLogP3.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886163
(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125042920
6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776102
(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054821
(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054390
4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 50947908
1-[(4-chlorophenyl)methylsulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 53289497
(2R)-4-benzylsulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125059435
(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054298
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100694068
(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057302
4-(piperidin-1-ylsulfonylmethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 99132083

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94012556) is (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PNRANISCPZBSPB-RDGATRHJSA-N. The full InChI is InChI=1S/C26H26N2O4S/c29-26(27-22-14-8-12-20-11-4-5-13-21(20)22)25-17-28(23-15-6-7-16-24(23)32-25)33(30,31)18-19-9-2-1-3-10-19/h1-7,9-11,13,15-16,22,25H,8,12,14,17-18H2,(H,27,29)/t22-,25+/m1/s1.
What are the key properties of (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94012556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).