4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide

C21H34N2O4S — CID 36618425

IUPAC4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCCCCCCC(C)C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H34N2O4S/c1-17(2)10-6-4-5-7-13-22-21(24)18-11-12-19(27-3)20(16-18)28(25,26)23-14-8-9-15-23/h11-12,16-17H,4-10,13-15H2,1-3H3,(H,22,24)
InChIKeyRBULYOXOCYPKNL-UHFFFAOYSA-N
MW410.58 g/mol
LogP3.82
Rot. Bonds11

About 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 36618425) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID36618425
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCCCCCCC(C)C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H34N2O4S/c1-17(2)10-6-4-5-7-13-22-21(24)18-11-12-19(27-3)20(16-18)28(25,26)23-14-8-9-15-23/h11-12,16-17H,4-10,13-15H2,1-3H3,(H,22,24)
InChIKeyRBULYOXOCYPKNL-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.82
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

4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55660270
4-methoxy-N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 120831442
N-[3-(cyclopropylmethoxy)propyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18120867
propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate
CID 56536517
N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 95765010
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892264
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26796023
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119607326

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 36618425) is 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)NCCCCCCC(C)C)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RBULYOXOCYPKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-17(2)10-6-4-5-7-13-22-21(24)18-11-12-19(27-3)20(16-18)28(25,26)23-14-8-9-15-23/h11-12,16-17H,4-10,13-15H2,1-3H3,(H,22,24).
What are the key properties of 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 410.58 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 36618425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).