(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C32H34N2O4S — CID 98054298

IUPAC(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C32H34N2O4S/c35-31(33-27-12-10-26(11-13-27)32-17-23-14-24(18-32)16-25(15-23)19-32)30-20-34(28-8-4-5-9-29(28)38-30)39(36,37)21-22-6-2-1-3-7-22/h1-13,23-25,30H,14-21H2,(H,33,35)/t23?,24?,25?,30-,32?/m0/s1
InChIKeyXCAOJQBHEIXGEP-KADOXKNZSA-N
MW542.70 g/mol
LogP5.89
Rot. Bonds6

About (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 98054298) has the molecular formula C32H34N2O4S and a molecular weight of 542.70 g/mol. Its IUPAC name is (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID98054298
Molecular FormulaC32H34N2O4S
Molecular Weight542.70 g/mol
Exact Mass542.22
IUPAC Name(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C32H34N2O4S/c35-31(33-27-12-10-26(11-13-27)32-17-23-14-24(18-32)16-25(15-23)19-32)30-20-34(28-8-4-5-9-29(28)38-30)39(36,37)21-22-6-2-1-3-7-22/h1-13,23-25,30H,14-21H2,(H,33,35)/t23?,24?,25?,30-,32?/m0/s1
InChIKeyXCAOJQBHEIXGEP-KADOXKNZSA-N
XLogP5.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054821
(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38106651
(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054390
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100694068
ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate
CID 43908170
methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate
CID 98054372
4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916849
(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054194
(2S)-4-benzylsulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018577
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100713313
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 98054298) is (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XCAOJQBHEIXGEP-KADOXKNZSA-N. The full InChI is InChI=1S/C32H34N2O4S/c35-31(33-27-12-10-26(11-13-27)32-17-23-14-24(18-32)16-25(15-23)19-32)30-20-34(28-8-4-5-9-29(28)38-30)39(36,37)21-22-6-2-1-3-7-22/h1-13,23-25,30H,14-21H2,(H,33,35)/t23?,24?,25?,30-,32?/m0/s1.
What are the key properties of (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 542.70 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 98054298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).