(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C22H26ClN3O5S — CID 93491947

IUPAC(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H26ClN3O5S/c1-14(2)13-24-21(27)16-6-4-5-7-17(16)25-22(28)20-10-11-26(32(3,29)30)18-12-15(23)8-9-19(18)31-20/h4-9,12,14,20H,10-11,13H2,1-3H3,(H,24,27)(H,25,28)/t20-/m1/s1
InChIKeyZUAQUKSJEYBAKH-HXUWFJFHSA-N
MW479.99 g/mol
LogP3.28
Rot. Bonds6

About (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93491947) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93491947
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H26ClN3O5S/c1-14(2)13-24-21(27)16-6-4-5-7-17(16)25-22(28)20-10-11-26(32(3,29)30)18-12-15(23)8-9-19(18)31-20/h4-9,12,14,20H,10-11,13H2,1-3H3,(H,24,27)(H,25,28)/t20-/m1/s1
InChIKeyZUAQUKSJEYBAKH-HXUWFJFHSA-N
XLogP3.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-5-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925266
7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331
(2S)-7-chloro-N-(2-ethylsulfanylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94025608
(2R)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30398455
N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43905894
6-tert-butyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923514
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490932
(2R)-7-chloro-N-(2,3-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490966
(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683974
(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28565406
(2S)-6-chloro-4-methylsulfonyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492000
(2R)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378887

Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93491947) is (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is ZUAQUKSJEYBAKH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-14(2)13-24-21(27)16-6-4-5-7-17(16)25-22(28)20-10-11-26(32(3,29)30)18-12-15(23)8-9-19(18)31-20/h4-9,12,14,20H,10-11,13H2,1-3H3,(H,24,27)(H,25,28)/t20-/m1/s1.
What are the key properties of (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 479.99 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93491947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).