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

C20H31N3O3S — CID 119576915

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCN1
InChIInChI=1S/C20H31N3O3S/c1-17-16-22(15-12-21-17)20(24)11-8-18-6-9-19(10-7-18)27(25,26)23-13-4-2-3-5-14-23/h6-7,9-10,17,21H,2-5,8,11-16H2,1H3
InChIKeyNMOMDWPHNACKJO-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.00
Rot. Bonds5

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

3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one (PubChem CID 119576915) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
PubChem CID119576915
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCN1
InChIInChI=1S/C20H31N3O3S/c1-17-16-22(15-12-21-17)20(24)11-8-18-6-9-19(10-7-18)27(25,26)23-13-4-2-3-5-14-23/h6-7,9-10,17,21H,2-5,8,11-16H2,1H3
InChIKeyNMOMDWPHNACKJO-UHFFFAOYSA-N
XLogP2.00
TPSA69.72 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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 119489331
N,N-diethyl-4-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119577479
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one (CID 119576915) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one is CC1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCN1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one?
The InChIKey is NMOMDWPHNACKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-17-16-22(15-12-21-17)20(24)11-8-18-6-9-19(10-7-18)27(25,26)23-13-4-2-3-5-14-23/h6-7,9-10,17,21H,2-5,8,11-16H2,1H3.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one?
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one has a molecular weight of 393.55 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 119576915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).