methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate

C22H24N2O5S — CID 122213063

IUPACmethyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate
SMILESCOC(=O)C1=C(N)CN(S(=O)(=O)c2ccc(C)cc2)CC=C1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O5S/c1-15-4-10-18(11-5-15)30(26,27)24-13-12-19(16-6-8-17(28-2)9-7-16)21(20(23)14-24)22(25)29-3/h4-12H,13-14,23H2,1-3H3
InChIKeyAVZGSZIUCYNXAV-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.48
Rot. Bonds5

About methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate

methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate (PubChem CID 122213063) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate
PubChem CID122213063
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate
SMILESCOC(=O)C1=C(N)CN(S(=O)(=O)c2ccc(C)cc2)CC=C1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O5S/c1-15-4-10-18(11-5-15)30(26,27)24-13-12-19(16-6-8-17(28-2)9-7-16)21(20(23)14-24)22(25)29-3/h4-12H,13-14,23H2,1-3H3
InChIKeyAVZGSZIUCYNXAV-UHFFFAOYSA-N
XLogP2.48
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101387033
1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 20881517
methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate
CID 71507854
methyl 3-(4-methoxybenzoyl)-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-5-carboxylate
CID 102167425
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate
CID 11380917
N-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-8-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147138
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
4-(4-methoxyphenyl)sulfonyl-1-[4-(4-methylphenyl)phenyl]sulfonylpiperidine
CID 90592085
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate?
The IUPAC name of methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate (CID 122213063) is methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate is COC(=O)C1=C(N)CN(S(=O)(=O)c2ccc(C)cc2)CC=C1c1ccc(OC)cc1.
What is the InChIKey of methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate?
The InChIKey is AVZGSZIUCYNXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-15-4-10-18(11-5-15)30(26,27)24-13-12-19(16-6-8-17(28-2)9-7-16)21(20(23)14-24)22(25)29-3/h4-12H,13-14,23H2,1-3H3.
What are the key properties of methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate?
methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate is sourced from PubChem (CID 122213063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).