N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide

C20H29N3O4S — CID 30888733

IUPACN-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C20H29N3O4S/c1-21-20(25)17-10-14-22(15-11-17)19(24)9-6-16-4-7-18(8-5-16)28(26,27)23-12-2-3-13-23/h4-5,7-8,17H,2-3,6,9-15H2,1H3,(H,21,25)
InChIKeyJOHCHGRWCMTUPI-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.39
Rot. Bonds6

About N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide

N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide (PubChem CID 30888733) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
PubChem CID30888733
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C20H29N3O4S/c1-21-20(25)17-10-14-22(15-11-17)19(24)9-6-16-4-7-18(8-5-16)28(26,27)23-12-2-3-13-23/h4-5,7-8,17H,2-3,6,9-15H2,1H3,(H,21,25)
InChIKeyJOHCHGRWCMTUPI-UHFFFAOYSA-N
XLogP1.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.39
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-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 119489331
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
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-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
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
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide?
The IUPAC name of N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide (CID 30888733) is N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide?
The canonical SMILES for N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide is CNC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide?
The InChIKey is JOHCHGRWCMTUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-21-20(25)17-10-14-22(15-11-17)19(24)9-6-16-4-7-18(8-5-16)28(26,27)23-12-2-3-13-23/h4-5,7-8,17H,2-3,6,9-15H2,1H3,(H,21,25).
What are the key properties of N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide?
N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 30888733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).