1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one

C20H31N3O3S — CID 119373424

IUPAC1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
SMILESNC1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C20H31N3O3S/c21-18-11-15-22(16-12-18)20(24)10-7-17-5-8-19(9-6-17)27(25,26)23-13-3-1-2-4-14-23/h5-6,8-9,18H,1-4,7,10-16,21H2
InChIKeyQLMIGTVUUBKOTM-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.13
Rot. Bonds5

About 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one

1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one (PubChem CID 119373424) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
PubChem CID119373424
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
SMILESNC1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C20H31N3O3S/c21-18-11-15-22(16-12-18)20(24)10-7-17-5-8-19(9-6-17)27(25,26)23-13-3-1-2-4-14-23/h5-6,8-9,18H,1-4,7,10-16,21H2
InChIKeyQLMIGTVUUBKOTM-UHFFFAOYSA-N
XLogP2.13
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
CID 30888733
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 119489331
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119576915

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one (CID 119373424) is 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one is NC1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one?
The InChIKey is QLMIGTVUUBKOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c21-18-11-15-22(16-12-18)20(24)10-7-17-5-8-19(9-6-17)27(25,26)23-13-3-1-2-4-14-23/h5-6,8-9,18H,1-4,7,10-16,21H2.
What are the key properties of 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one?
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one has a molecular weight of 393.55 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one is sourced from PubChem (CID 119373424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).