5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide

C19H20ClN3O5S — CID 142391136

IUPAC5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide
SMILESCOc1ccc(Cl)cc1S(=O)Nc1cnc2c(c1)CN(C(=O)CO)C1(CC1)CO2
InChIInChI=1S/C19H20ClN3O5S/c1-27-15-3-2-13(20)7-16(15)29(26)22-14-6-12-9-23(17(25)10-24)19(4-5-19)11-28-18(12)21-8-14/h2-3,6-8,22,24H,4-5,9-11H2,1H3
InChIKeyCKVMFXZDKMQYBR-UHFFFAOYSA-N
MW437.91 g/mol
LogP2.12
Rot. Bonds5

About 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide

5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide (PubChem CID 142391136) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide.

Molecular Properties

Compound Name5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide
PubChem CID142391136
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide
SMILESCOc1ccc(Cl)cc1S(=O)Nc1cnc2c(c1)CN(C(=O)CO)C1(CC1)CO2
InChIInChI=1S/C19H20ClN3O5S/c1-27-15-3-2-13(20)7-16(15)29(26)22-14-6-12-9-23(17(25)10-24)19(4-5-19)11-28-18(12)21-8-14/h2-3,6-8,22,24H,4-5,9-11H2,1H3
InChIKeyCKVMFXZDKMQYBR-UHFFFAOYSA-N
XLogP2.12
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-7-[(5-chloro-2-methoxyphenyl)sulfinylamino]-3-methyl-N-propan-2-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxamide
CID 142391130
(3R)-7-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-methyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylic acid
CID 142391141
5-chloro-N-[4-[(2,4-dimethoxyphenyl)methyl]-5-oxospiro[2H-pyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfonamide
CID 130238082
N-[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]oxane-4-carboxamide
CID 113033852
N-(5-chloro-2-methoxyphenyl)-2-[2-(2,5-dichlorophenyl)sulfinylethyl-methylamino]acetamide
CID 86969395
5-chloro-2-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53164660
1-[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]-3-propan-2-ylurea
CID 113033853
sodium 5-chloro-2-methoxybenzenesulfinate
CID 163359752
[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate
CID 129042924
4-amino-N-(5-chloro-2-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 81233986
N-(5-chloro-2-methoxyphenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 75466080
[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181895

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide?
The IUPAC name of 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide (CID 142391136) is 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide.
What is the SMILES notation for 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide?
The canonical SMILES for 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide is COc1ccc(Cl)cc1S(=O)Nc1cnc2c(c1)CN(C(=O)CO)C1(CC1)CO2.
What is the InChIKey of 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide?
The InChIKey is CKVMFXZDKMQYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-27-15-3-2-13(20)7-16(15)29(26)22-14-6-12-9-23(17(25)10-24)19(4-5-19)11-28-18(12)21-8-14/h2-3,6-8,22,24H,4-5,9-11H2,1H3.
What are the key properties of 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide?
5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide has a molecular weight of 437.91 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(2-hydroxyacetyl)spiro[2,5-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]-7-yl]-2-methoxybenzenesulfinamide is sourced from PubChem (CID 142391136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).