7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C16H21ClN2O4S — CID 43918582

IUPAC7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NC2CCCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C16H21ClN2O4S/c1-24(21,22)19-9-8-15(16(20)18-12-4-2-3-5-12)23-14-7-6-11(17)10-13(14)19/h6-7,10,12,15H,2-5,8-9H2,1H3,(H,18,20)
InChIKeyJQHROFRJJHOHKF-UHFFFAOYSA-N
MW372.87 g/mol
LogP2.32
Rot. Bonds3

About 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 43918582) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID43918582
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC Name7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NC2CCCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C16H21ClN2O4S/c1-24(21,22)19-9-8-15(16(20)18-12-4-2-3-5-12)23-14-7-6-11(17)10-13(14)19/h6-7,10,12,15H,2-5,8-9H2,1H3,(H,18,20)
InChIKeyJQHROFRJJHOHKF-UHFFFAOYSA-N
XLogP2.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 3370714
(2S)-N-cyclopentyl-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081275
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578
(2R)-6-chloro-N-(1-methylpiperidin-4-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131484
7-chloro-5-methylsulfonyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923759
N-(3-acetamidophenyl)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925824
N-butyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924238
(2R)-7-chloro-N-(2,3-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490966
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 43918582) is 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)NC2CCCC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is JQHROFRJJHOHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-24(21,22)19-9-8-15(16(20)18-12-4-2-3-5-12)23-14-7-6-11(17)10-13(14)19/h6-7,10,12,15H,2-5,8-9H2,1H3,(H,18,20).
What are the key properties of 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 372.87 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 43918582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).