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

C21H24ClN3O5S — CID 43905894

IUPACN-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H24ClN3O5S/c1-4-13(2)23-20(26)15-7-5-6-8-16(15)24-21(27)19-12-25(31(3,28)29)17-11-14(22)9-10-18(17)30-19/h5-11,13,19H,4,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHMOZVKNRSSHBCB-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.03
Rot. Bonds6

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

N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43905894) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43905894
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC NameN-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H24ClN3O5S/c1-4-13(2)23-20(26)15-7-5-6-8-16(15)24-21(27)19-12-25(31(3,28)29)17-11-14(22)9-10-18(17)30-19/h5-11,13,19H,4,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHMOZVKNRSSHBCB-UHFFFAOYSA-N
XLogP3.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-4-methylsulfonyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492000
ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 92646712
(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28565406
(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683974
(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491947
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
N-(2-benzoyl-4-chlorophenyl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885553
6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43910227
7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331
6-chloro-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132763368
(2S)-6-chloro-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492022

Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43905894) is N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC(C)NC(=O)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HMOZVKNRSSHBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-4-13(2)23-20(26)15-7-5-6-8-16(15)24-21(27)19-12-25(31(3,28)29)17-11-14(22)9-10-18(17)30-19/h5-11,13,19H,4,12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 465.96 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43905894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).