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

C26H28N2O5S — CID 28636987

IUPAC(2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)cc1
InChIInChI=1S/C26H28N2O5S/c1-3-22(20-13-15-21(32-2)16-14-20)27-26(29)25-17-28(23-11-7-8-12-24(23)33-25)34(30,31)18-19-9-5-4-6-10-19/h4-16,22,25H,3,17-18H2,1-2H3,(H,27,29)/t22-,25-/m0/s1
InChIKeyKQBOSOKUVATELQ-DHLKQENFSA-N
MW480.59 g/mol
LogP4.06
Rot. Bonds8

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

(2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 28636987) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID28636987
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)cc1
InChIInChI=1S/C26H28N2O5S/c1-3-22(20-13-15-21(32-2)16-14-20)27-26(29)25-17-28(23-11-7-8-12-24(23)33-25)34(30,31)18-19-9-5-4-6-10-19/h4-16,22,25H,3,17-18H2,1-2H3,(H,27,29)/t22-,25-/m0/s1
InChIKeyKQBOSOKUVATELQ-DHLKQENFSA-N
XLogP4.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-benzylsulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018577
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131084
(2S)-4-benzylsulfonyl-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30394950
(2R)-4-benzylsulfonyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125059435
(2R)-4-benzylsulfonyl-N-[(1R)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92674048
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133186863
(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125058376
(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024842
(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100713313
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014184
(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99130748
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 28636987) is (2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)cc1.
What is the InChIKey of (2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KQBOSOKUVATELQ-DHLKQENFSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-3-22(20-13-15-21(32-2)16-14-20)27-26(29)25-17-28(23-11-7-8-12-24(23)33-25)34(30,31)18-19-9-5-4-6-10-19/h4-16,22,25H,3,17-18H2,1-2H3,(H,27,29)/t22-,25-/m0/s1.
What are the key properties of (2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 28636987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).