N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H23N3O6S2 — CID 133239577

IUPACN-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C23H23N3O6S2/c1-33(28,29)25-18-11-13-19(14-12-18)34(30,31)26-16-22(32-21-10-6-5-9-20(21)26)23(27)24-15-17-7-3-2-4-8-17/h2-14,22,25H,15-16H2,1H3,(H,24,27)
InChIKeyYRLTXKHOQAKZNZ-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.33
Rot. Bonds7

About N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133239577) has the molecular formula C23H23N3O6S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133239577
Molecular FormulaC23H23N3O6S2
Molecular Weight501.59 g/mol
Exact Mass501.10
IUPAC NameN-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1
InChIInChI=1S/C23H23N3O6S2/c1-33(28,29)25-18-11-13-19(14-12-18)34(30,31)26-16-22(32-21-10-6-5-9-20(21)26)23(27)24-15-17-7-3-2-4-8-17/h2-14,22,25H,15-16H2,1H3,(H,24,27)
InChIKeyYRLTXKHOQAKZNZ-UHFFFAOYSA-N
XLogP2.33
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
(2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049673
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784
(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063059
(2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100747134
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009
4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886853
(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133239577) is N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1.
What is the InChIKey of N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YRLTXKHOQAKZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S2/c1-33(28,29)25-18-11-13-19(14-12-18)34(30,31)26-16-22(32-21-10-6-5-9-20(21)26)23(27)24-15-17-7-3-2-4-8-17/h2-14,22,25H,15-16H2,1H3,(H,24,27).
What are the key properties of N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133239577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).