1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

C18H27N3O3S — CID 119483885

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESNCC1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C18H27N3O3S/c19-13-16-9-12-20(14-16)18(22)8-5-15-3-6-17(7-4-15)25(23,24)21-10-1-2-11-21/h3-4,6-7,16H,1-2,5,8-14,19H2
InChIKeyXHWHWZNMHQLKMX-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.21
Rot. Bonds6

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 119483885) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID119483885
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESNCC1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C18H27N3O3S/c19-13-16-9-12-20(14-16)18(22)8-5-15-3-6-17(7-4-15)25(23,24)21-10-1-2-11-21/h3-4,6-7,16H,1-2,5,8-14,19H2
InChIKeyXHWHWZNMHQLKMX-UHFFFAOYSA-N
XLogP1.21
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.21
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
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
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-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 119489331
N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
CID 30888733
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119576915
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119631998
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (CID 119483885) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is NCC1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is XHWHWZNMHQLKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c19-13-16-9-12-20(14-16)18(22)8-5-15-3-6-17(7-4-15)25(23,24)21-10-1-2-11-21/h3-4,6-7,16H,1-2,5,8-14,19H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 365.50 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 119483885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).