(2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H23ClN2O4S — CID 92685720

IUPAC(2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cccc(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C20H23ClN2O4S/c1-14-5-3-6-15(11-14)7-4-10-22-20(24)19-13-23(28(2,25)26)17-12-16(21)8-9-18(17)27-19/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyYPIBLUVRQHALRV-IBGZPJMESA-N
MW422.93 g/mol
LogP2.92
Rot. Bonds6

About (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92685720) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92685720
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name(2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cccc(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C20H23ClN2O4S/c1-14-5-3-6-15(11-14)7-4-10-22-20(24)19-13-23(28(2,25)26)17-12-16(21)8-9-18(17)27-19/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyYPIBLUVRQHALRV-IBGZPJMESA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-methyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94021238
(2S)-N-[3-(4-chlorophenyl)propyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020471
6-chloro-N-[3-(3-methoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885451
6-tert-butyl-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46774044
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2S)-6-chloro-4-methylsulfonyl-N-(3-piperidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672811
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
(2R)-6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28632153
6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885421
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
N-[(2,4-dichlorophenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921014

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92685720) is (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cccc(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1.
What is the InChIKey of (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YPIBLUVRQHALRV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-14-5-3-6-15(11-14)7-4-10-22-20(24)19-13-23(28(2,25)26)17-12-16(21)8-9-18(17)27-19/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 422.93 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92685720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).