(2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H26N2O5S — CID 94013854

IUPAC(2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H26N2O5S/c1-14-9-10-15-16(12-22(2,3)29-19(15)11-14)23-21(25)20-13-24(30(4,26)27)17-7-5-6-8-18(17)28-20/h5-11,16,20H,12-13H2,1-4H3,(H,23,25)/t16-,20+/m0/s1
InChIKeySTFPYEBJPOMYHV-OXJNMPFZSA-N
MW430.53 g/mol
LogP2.94
Rot. Bonds3

About (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94013854) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94013854
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H26N2O5S/c1-14-9-10-15-16(12-22(2,3)29-19(15)11-14)23-21(25)20-13-24(30(4,26)27)17-7-5-6-8-18(17)28-20/h5-11,16,20H,12-13H2,1-4H3,(H,23,25)/t16-,20+/m0/s1
InChIKeySTFPYEBJPOMYHV-OXJNMPFZSA-N
XLogP2.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methylsulfonyl-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94013804
(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94023409
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92673567
(3R)-1-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 95118604
(2R)-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93070536
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895274
(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490432
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
(2S)-N-cyclopentyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490133
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574380
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28574384

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94013854) is (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is STFPYEBJPOMYHV-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14-9-10-15-16(12-22(2,3)29-19(15)11-14)23-21(25)20-13-24(30(4,26)27)17-7-5-6-8-18(17)28-20/h5-11,16,20H,12-13H2,1-4H3,(H,23,25)/t16-,20+/m0/s1.
What are the key properties of (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94013854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).