(2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H31N3O5S — CID 100747134

IUPAC(2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1
InChIInChI=1S/C27H31N3O5S/c1-4-29(5-2)21-12-10-20(11-13-21)18-28-27(31)26-19-30(24-8-6-7-9-25(24)35-26)36(32,33)23-16-14-22(34-3)15-17-23/h6-17,26H,4-5,18-19H2,1-3H3,(H,28,31)/t26-/m0/s1
InChIKeyLBLGONMFVSMHPD-SANMLTNESA-N
MW509.63 g/mol
LogP3.81
Rot. Bonds9

About (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100747134) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100747134
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name(2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1
InChIInChI=1S/C27H31N3O5S/c1-4-29(5-2)21-12-10-20(11-13-21)18-28-27(31)26-19-30(24-8-6-7-9-25(24)35-26)36(32,33)23-16-14-22(34-3)15-17-23/h6-17,26H,4-5,18-19H2,1-3H3,(H,28,31)/t26-/m0/s1
InChIKeyLBLGONMFVSMHPD-SANMLTNESA-N
XLogP3.81
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
(2S)-4-(4-methoxyphenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26008329
(2R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064297
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784
4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166257
(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096828
4-(benzenesulfonyl)-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229172
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569575
4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231278
N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239577

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100747134) is (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCN(CC)c1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1.
What is the InChIKey of (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LBLGONMFVSMHPD-SANMLTNESA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-4-29(5-2)21-12-10-20(11-13-21)18-28-27(31)26-19-30(24-8-6-7-9-25(24)35-26)36(32,33)23-16-14-22(34-3)15-17-23/h6-17,26H,4-5,18-19H2,1-3H3,(H,28,31)/t26-/m0/s1.
What are the key properties of (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(diethylamino)phenyl]methyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100747134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).