[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C23H29N3O4S — CID 2119296

IUPAC[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C)CC2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H29N3O4S/c1-24-12-6-13-25(16-15-24)23(27)19-10-11-21(30-2)22(17-19)31(28,29)26-14-5-8-18-7-3-4-9-20(18)26/h3-4,7,9-11,17H,5-6,8,12-16H2,1-2H3
InChIKeyFYCHBOBKOLFOKO-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.61
Rot. Bonds4

About [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 2119296) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID2119296
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C)CC2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H29N3O4S/c1-24-12-6-13-25(16-15-24)23(27)19-10-11-21(30-2)22(17-19)31(28,29)26-14-5-8-18-7-3-4-9-20(18)26/h3-4,7,9-11,17H,5-6,8,12-16H2,1-2H3
InChIKeyFYCHBOBKOLFOKO-UHFFFAOYSA-N
XLogP2.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 2119296) is [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is COc1ccc(C(=O)N2CCCN(C)CC2)cc1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is FYCHBOBKOLFOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-24-12-6-13-25(16-15-24)23(27)19-10-11-21(30-2)22(17-19)31(28,29)26-14-5-8-18-7-3-4-9-20(18)26/h3-4,7,9-11,17H,5-6,8,12-16H2,1-2H3.
What are the key properties of [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 443.57 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxyphenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 2119296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).