(2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H26N2O5S — CID 95080924

IUPAC(2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC3CCCC3)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C22H26N2O5S/c1-15-7-12-19-20(13-15)29-21(22(25)23-16-5-3-4-6-16)14-24(19)30(26,27)18-10-8-17(28-2)9-11-18/h7-13,16,21H,3-6,14H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyMUTWOIKBWQEEJH-OAQYLSRUSA-N
MW430.53 g/mol
LogP3.02
Rot. Bonds5

About (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080924) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080924
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC3CCCC3)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C22H26N2O5S/c1-15-7-12-19-20(13-15)29-21(22(25)23-16-5-3-4-6-16)14-24(19)30(26,27)18-10-8-17(28-2)9-11-18/h7-13,16,21H,3-6,14H2,1-2H3,(H,23,25)/t21-/m1/s1
InChIKeyMUTWOIKBWQEEJH-OAQYLSRUSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(cyclohexylmethyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064767
N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096884
(2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080958
N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096911
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080930
(2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95081020
(2S)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080985
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078035
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231280
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072952
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080924) is (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC3CCCC3)Oc3cc(C)ccc32)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MUTWOIKBWQEEJH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-15-7-12-19-20(13-15)29-21(22(25)23-16-5-3-4-6-16)14-24(19)30(26,27)18-10-8-17(28-2)9-11-18/h7-13,16,21H,3-6,14H2,1-2H3,(H,23,25)/t21-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).