(2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C17H25ClN2O5S — CID 93492209

IUPAC(2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC(C)OCCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H25ClN2O5S/c1-12(2)24-10-4-8-19-17(21)16-7-9-20(26(3,22)23)14-11-13(18)5-6-15(14)25-16/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyLVIUYYFOEIGJBD-INIZCTEOSA-N
MW404.92 g/mol
LogP2.19
Rot. Bonds7

About (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93492209) has the molecular formula C17H25ClN2O5S and a molecular weight of 404.92 g/mol. Its IUPAC name is (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93492209
Molecular FormulaC17H25ClN2O5S
Molecular Weight404.92 g/mol
Exact Mass404.12
IUPAC Name(2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC(C)OCCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H25ClN2O5S/c1-12(2)24-10-4-8-19-17(21)16-7-9-20(26(3,22)23)14-11-13(18)5-6-15(14)25-16/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyLVIUYYFOEIGJBD-INIZCTEOSA-N
XLogP2.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924238
7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925949
(2S)-7-chloro-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490252
5-chloro-N-(3-propan-2-yloxypropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47123343
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578
(2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38098018
(2R)-7-chloro-N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491288
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
(2S)-6-chloro-4-methylsulfonyl-N-(3-piperidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672811
(2R)-7-chloro-N-[(2-ethoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94023917
(2R)-6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28632153
6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885421

Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93492209) is (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CC(C)OCCCNC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is LVIUYYFOEIGJBD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25ClN2O5S/c1-12(2)24-10-4-8-19-17(21)16-7-9-20(26(3,22)23)14-11-13(18)5-6-15(14)25-16/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 404.92 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-chloro-5-methylsulfonyl-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93492209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).