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

C27H28ClN3O7S — CID 43910227

IUPAC6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC
InChIInChI=1S/C27H28ClN3O7S/c1-36-23-10-8-17(14-24(23)37-2)12-13-29-26(32)19-6-4-5-7-20(19)30-27(33)25-16-31(39(3,34)35)21-15-18(28)9-11-22(21)38-25/h4-11,14-15,25H,12-13,16H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyPRYBHTXOTMZBBW-UHFFFAOYSA-N
MW574.06 g/mol
LogP3.50
Rot. Bonds9

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

6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43910227) has the molecular formula C27H28ClN3O7S and a molecular weight of 574.06 g/mol. Its IUPAC name is 6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43910227
Molecular FormulaC27H28ClN3O7S
Molecular Weight574.06 g/mol
Exact Mass573.13
IUPAC Name6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC
InChIInChI=1S/C27H28ClN3O7S/c1-36-23-10-8-17(14-24(23)37-2)12-13-29-26(32)19-6-4-5-7-20(19)30-27(33)25-16-31(39(3,34)35)21-15-18(28)9-11-22(21)38-25/h4-11,14-15,25H,12-13,16H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyPRYBHTXOTMZBBW-UHFFFAOYSA-N
XLogP3.50
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.06
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683974
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-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28565406
6-chloro-N-[3-(3-methoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885451
(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491947
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490932
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
N-(2-benzoyl-4-chlorophenyl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885553
1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 43925552

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43910227) is 6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC.
What is the InChIKey of 6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PRYBHTXOTMZBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O7S/c1-36-23-10-8-17(14-24(23)37-2)12-13-29-26(32)19-6-4-5-7-20(19)30-27(33)25-16-31(39(3,34)35)21-15-18(28)9-11-22(21)38-25/h4-11,14-15,25H,12-13,16H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 574.06 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43910227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).