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

C21H24ClN3O6S — CID 92683974

IUPAC(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H24ClN3O6S/c1-30-11-5-10-23-20(26)15-6-3-4-7-16(15)24-21(27)19-13-25(32(2,28)29)17-12-14(22)8-9-18(17)31-19/h3-4,6-9,12,19H,5,10-11,13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyGXEAAWUERZYTRD-IBGZPJMESA-N
MW481.96 g/mol
LogP2.27
Rot. Bonds8

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

(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92683974) has the molecular formula C21H24ClN3O6S and a molecular weight of 481.96 g/mol. Its IUPAC name is (2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92683974
Molecular FormulaC21H24ClN3O6S
Molecular Weight481.96 g/mol
Exact Mass481.11
IUPAC Name(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H24ClN3O6S/c1-30-11-5-10-23-20(26)15-6-3-4-7-16(15)24-21(27)19-13-25(32(2,28)29)17-12-14(22)8-9-18(17)31-19/h3-4,6-9,12,19H,5,10-11,13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyGXEAAWUERZYTRD-IBGZPJMESA-N
XLogP2.27
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43910227
ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 92646712
N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43905894
(2R)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30398455
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(2S)-6-chloro-4-methylsulfonyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492000
(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28565406
(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491947
N-(2-benzoyl-4-chlorophenyl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885553
(2R)-6-chloro-N-(2,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490386
methyl 3-[[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4-methylbenzoate
CID 92671991
6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923514

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92683974) is (2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GXEAAWUERZYTRD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClN3O6S/c1-30-11-5-10-23-20(26)15-6-3-4-7-16(15)24-21(27)19-13-25(32(2,28)29)17-12-14(22)8-9-18(17)31-19/h3-4,6-9,12,19H,5,10-11,13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92683974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).