N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide

C17H32N4O3S — CID 96579455

IUPACN-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide
SMILESCC1CCN(S(=O)(=O)N2CCCC[C@H](NC(=O)N3CCCC3)C2)CC1
InChIInChI=1S/C17H32N4O3S/c1-15-7-12-20(13-8-15)25(23,24)21-11-3-2-6-16(14-21)18-17(22)19-9-4-5-10-19/h15-16H,2-14H2,1H3,(H,18,22)/t16-/m0/s1
InChIKeyQLCWIFQGWQBKRZ-INIZCTEOSA-N
MW372.54 g/mol
LogP1.62
Rot. Bonds3

About N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide

N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide (PubChem CID 96579455) has the molecular formula C17H32N4O3S and a molecular weight of 372.54 g/mol. Its IUPAC name is N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide
PubChem CID96579455
Molecular FormulaC17H32N4O3S
Molecular Weight372.54 g/mol
Exact Mass372.22
IUPAC NameN-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide
SMILESCC1CCN(S(=O)(=O)N2CCCC[C@H](NC(=O)N3CCCC3)C2)CC1
InChIInChI=1S/C17H32N4O3S/c1-15-7-12-20(13-8-15)25(23,24)21-11-3-2-6-16(14-21)18-17(22)19-9-4-5-10-19/h15-16H,2-14H2,1H3,(H,18,22)/t16-/m0/s1
InChIKeyQLCWIFQGWQBKRZ-INIZCTEOSA-N
XLogP1.62
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide (CID 96579455) is N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide is CC1CCN(S(=O)(=O)N2CCCC[C@H](NC(=O)N3CCCC3)C2)CC1.
What is the InChIKey of N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is QLCWIFQGWQBKRZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H32N4O3S/c1-15-7-12-20(13-8-15)25(23,24)21-11-3-2-6-16(14-21)18-17(22)19-9-4-5-10-19/h15-16H,2-14H2,1H3,(H,18,22)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide?
N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 372.54 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(4-methylpiperidin-1-yl)sulfonylazepan-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 96579455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).