(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H26N2O4S — CID 92672024

IUPAC(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc([C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C29H26N2O4S/c1-21-16-18-23(19-17-21)28(22-10-4-2-5-11-22)30-29(32)27-20-31(25-14-8-9-15-26(25)35-27)36(33,34)24-12-6-3-7-13-24/h2-19,27-28H,20H2,1H3,(H,30,32)/t27-,28+/m0/s1
InChIKeyCNJAKCLNFOMOFU-WUFINQPMSA-N
MW498.60 g/mol
LogP4.86
Rot. Bonds6

About (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92672024) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92672024
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc([C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C29H26N2O4S/c1-21-16-18-23(19-17-21)28(22-10-4-2-5-11-22)30-29(32)27-20-31(25-14-8-9-15-26(25)35-27)36(33,34)24-12-6-3-7-13-24/h2-19,27-28H,20H2,1H3,(H,30,32)/t27-,28+/m0/s1
InChIKeyCNJAKCLNFOMOFU-WUFINQPMSA-N
XLogP4.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
(2S)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99130748
4-(benzenesulfonyl)-N-[1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162437
4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165161
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681
4-(benzenesulfonyl)-N-(2-phenylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229166
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
(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-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38010997
(2R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38011003
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8798310

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92672024) is (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc([C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c2ccccc2)cc1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CNJAKCLNFOMOFU-WUFINQPMSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-21-16-18-23(19-17-21)28(22-10-4-2-5-11-22)30-29(32)27-20-31(25-14-8-9-15-26(25)35-27)36(33,34)24-12-6-3-7-13-24/h2-19,27-28H,20H2,1H3,(H,30,32)/t27-,28+/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92672024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).