(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H30N2O4S — CID 125077307

IUPAC(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)O[C@@H](C(=O)N[C@H](C)c1ccc3c(c1)CCCC3)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30N2O4S/c1-19-12-15-25-26(16-19)34-27(18-30(25)35(32,33)24-10-4-3-5-11-24)28(31)29-20(2)22-14-13-21-8-6-7-9-23(21)17-22/h3-5,10-17,20,27H,6-9,18H2,1-2H3,(H,29,31)/t20-,27-/m1/s1
InChIKeyAHILIFZNDKSDEY-NFQMXDRXSA-N
MW490.63 g/mol
LogP4.71
Rot. Bonds5

About (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125077307) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125077307
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)O[C@@H](C(=O)N[C@H](C)c1ccc3c(c1)CCCC3)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30N2O4S/c1-19-12-15-25-26(16-19)34-27(18-30(25)35(32,33)24-10-4-3-5-11-24)28(31)29-20(2)22-14-13-21-8-6-7-9-23(21)17-22/h3-5,10-17,20,27H,6-9,18H2,1-2H3,(H,29,31)/t20-,27-/m1/s1
InChIKeyAHILIFZNDKSDEY-NFQMXDRXSA-N
XLogP4.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125084305
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078893
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125087747
6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190802
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125088203
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080930
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133230450
(2R)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081973
(2R)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079491
4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165161
(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125083052

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125077307) is (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)O[C@@H](C(=O)N[C@H](C)c1ccc3c(c1)CCCC3)CN2S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AHILIFZNDKSDEY-NFQMXDRXSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19-12-15-25-26(16-19)34-27(18-30(25)35(32,33)24-10-4-3-5-11-24)28(31)29-20(2)22-14-13-21-8-6-7-9-23(21)17-22/h3-5,10-17,20,27H,6-9,18H2,1-2H3,(H,29,31)/t20-,27-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125077307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).