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

C19H29N3O3S — CID 119409846

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
SMILESN[C@@H]1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C19H29N3O3S/c20-17-11-14-21(15-17)19(23)10-7-16-5-8-18(9-6-16)26(24,25)22-12-3-1-2-4-13-22/h5-6,8-9,17H,1-4,7,10-15,20H2/t17-/m1/s1
InChIKeyKKQOEXRDAKJTSU-QGZVFWFLSA-N
MW379.53 g/mol
LogP1.74
Rot. Bonds5

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

1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one (PubChem CID 119409846) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
PubChem CID119409846
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
SMILESN[C@@H]1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1
InChIInChI=1S/C19H29N3O3S/c20-17-11-14-21(15-17)19(23)10-7-16-5-8-18(9-6-16)26(24,25)22-12-3-1-2-4-13-22/h5-6,8-9,17H,1-4,7,10-15,20H2/t17-/m1/s1
InChIKeyKKQOEXRDAKJTSU-QGZVFWFLSA-N
XLogP1.74
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
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
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
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
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119576915
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
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one (CID 119409846) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one is N[C@@H]1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one?
The InChIKey is KKQOEXRDAKJTSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H29N3O3S/c20-17-11-14-21(15-17)19(23)10-7-16-5-8-18(9-6-16)26(24,25)22-12-3-1-2-4-13-22/h5-6,8-9,17H,1-4,7,10-15,20H2/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one has a molecular weight of 379.53 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one is sourced from PubChem (CID 119409846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).