1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone

C32H41N3O4S — CID 24944983

IUPAC1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone
SMILESCN(C)c1ccc(C2CCCCCN2C(=O)COCC2CCCCN2S(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C32H41N3O4S/c1-33(2)27-19-17-26(18-20-27)30-15-4-3-8-21-34(30)32(36)24-39-23-28-13-7-9-22-35(28)40(37,38)31-16-10-12-25-11-5-6-14-29(25)31/h5-6,10-12,14,16-20,28,30H,3-4,7-9,13,15,21-24H2,1-2H3
InChIKeyDTGSMACKHGRXFC-UHFFFAOYSA-N
MW563.76 g/mol
LogP5.61
Rot. Bonds8

About 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone

1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone (PubChem CID 24944983) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone
PubChem CID24944983
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone
SMILESCN(C)c1ccc(C2CCCCCN2C(=O)COCC2CCCCN2S(=O)(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C32H41N3O4S/c1-33(2)27-19-17-26(18-20-27)30-15-4-3-8-21-34(30)32(36)24-39-23-28-13-7-9-22-35(28)40(37,38)31-16-10-12-25-11-5-6-14-29(25)31/h5-6,10-12,14,16-20,28,30H,3-4,7-9,13,15,21-24H2,1-2H3
InChIKeyDTGSMACKHGRXFC-UHFFFAOYSA-N
XLogP5.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142700020
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 24945731
2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid
CID 68781056
2-[[(2S)-1-(2,3-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 129385003
5-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylnaphthalen-1-amine
CID 3720844
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid
CID 59746470
1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
CID 53096243
2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 143657937
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67454837
2-cyano-N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
CID 25482836
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95042438

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone (CID 24944983) is 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone is CN(C)c1ccc(C2CCCCCN2C(=O)COCC2CCCCN2S(=O)(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone?
The InChIKey is DTGSMACKHGRXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-33(2)27-19-17-26(18-20-27)30-15-4-3-8-21-34(30)32(36)24-39-23-28-13-7-9-22-35(28)40(37,38)31-16-10-12-25-11-5-6-14-29(25)31/h5-6,10-12,14,16-20,28,30H,3-4,7-9,13,15,21-24H2,1-2H3.
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone?
1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone has a molecular weight of 563.76 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone is sourced from PubChem (CID 24944983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).