N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C21H33N3O3S — CID 94141666

IUPACN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESC[C@H]1C[C@H](C)CN(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1
InChIInChI=1S/C21H33N3O3S/c1-17-13-18(2)16-23(15-17)10-6-9-22-21(25)19-7-5-8-20(14-19)28(26,27)24-11-3-4-12-24/h5,7-8,14,17-18H,3-4,6,9-13,15-16H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyZDMUIVGFRUUFQG-ROUUACIJSA-N
MW407.58 g/mol
LogP2.57
Rot. Bonds7

About N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 94141666) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID94141666
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC NameN-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESC[C@H]1C[C@H](C)CN(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1
InChIInChI=1S/C21H33N3O3S/c1-17-13-18(2)16-23(15-17)10-6-9-22-21(25)19-7-5-8-20(14-19)28(26,27)24-11-3-4-12-24/h5,7-8,14,17-18H,3-4,6,9-13,15-16H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyZDMUIVGFRUUFQG-ROUUACIJSA-N
XLogP2.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55629229
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-morpholin-4-ylsulfonylbenzamide
CID 94119670
N-(3-morpholin-4-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2329278
N-[3-(dimethylamino)propyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 78781185
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407954
N-(3-butoxypropyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46799032
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
N-[3-(diethylamino)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2329054
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 94141666) is N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is C[C@H]1C[C@H](C)CN(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1.
What is the InChIKey of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZDMUIVGFRUUFQG-ROUUACIJSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-17-13-18(2)16-23(15-17)10-6-9-22-21(25)19-7-5-8-20(14-19)28(26,27)24-11-3-4-12-24/h5,7-8,14,17-18H,3-4,6,9-13,15-16H2,1-2H3,(H,22,25)/t17-,18-/m0/s1.
What are the key properties of N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 407.58 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 94141666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).