N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide

C18H19ClN4O4S — CID 142390213

IUPACN-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(C=CN)=N[C@@H](C)CO2
InChIInChI=1S/C18H19ClN4O4S/c1-11-10-27-18-14(15(22-11)5-6-20)8-13(9-21-18)23-28(24,25)17-7-12(19)3-4-16(17)26-2/h3-9,11,23H,10,20H2,1-2H3/t11-/m0/s1
InChIKeyLMXRWOGNWDVLSR-NSHDSACASA-N
MW422.89 g/mol
LogP2.59
Rot. Bonds5

About N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide

N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide (PubChem CID 142390213) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide
PubChem CID142390213
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC NameN-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(C=CN)=N[C@@H](C)CO2
InChIInChI=1S/C18H19ClN4O4S/c1-11-10-27-18-14(15(22-11)5-6-20)8-13(9-21-18)23-28(24,25)17-7-12(19)3-4-16(17)26-2/h3-9,11,23H,10,20H2,1-2H3/t11-/m0/s1
InChIKeyLMXRWOGNWDVLSR-NSHDSACASA-N
XLogP2.59
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide with MolForge

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Related Compounds

5-chloro-2-methoxy-N-[(7S)-7-methyl-9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl]benzenesulfonamide
CID 146444116
(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-2-methoxy-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
CID 3476038
5-chloro-N-[(3S)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxo-3-(phenylmethoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-2-methoxybenzenesulfonamide
CID 130238154
5-chloro-N-(5-chloro-2-pyridinyl)-2-methoxybenzenesulfonamide
CID 839351
5-chloro-N-[(5S,7R)-5-hydroxy-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 146444080
5-chloro-2-methoxy-N-(5-methyl-3-pyridinyl)benzenesulfonamide
CID 110727388
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
5-chloro-2-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 122298753
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982
5-chloro-2-methoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 113009843
5-chloro-2-formyl-N-(5-oxo-3-pyridin-3-yl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-7-yl)benzenesulfonamide
CID 163695448

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide (CID 142390213) is N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2c(c1)C(C=CN)=N[C@@H](C)CO2.
What is the InChIKey of N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide?
The InChIKey is LMXRWOGNWDVLSR-NSHDSACASA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c1-11-10-27-18-14(15(22-11)5-6-20)8-13(9-21-18)23-28(24,25)17-7-12(19)3-4-16(17)26-2/h3-9,11,23H,10,20H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide?
N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide has a molecular weight of 422.89 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(2-aminoethenyl)-3-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-7-yl]-5-chloro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 142390213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).