N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C18H27N3O5S2 — CID 652961

IUPACN-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCCOCCCN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H27N3O5S2/c1-2-26-16-6-15-21(14-5-11-19)28(24,25)18-9-7-17(8-10-18)27(22,23)20-12-3-4-13-20/h7-10H,2-6,12-16H2,1H3
InChIKeyXVULUMKVYHUBOB-UHFFFAOYSA-N
MW429.56 g/mol
LogP1.80
Rot. Bonds11

About N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 652961) has the molecular formula C18H27N3O5S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID652961
Molecular FormulaC18H27N3O5S2
Molecular Weight429.56 g/mol
Exact Mass429.14
IUPAC NameN-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCCOCCCN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H27N3O5S2/c1-2-26-16-6-15-21(14-5-11-19)28(24,25)18-9-7-17(8-10-18)27(22,23)20-12-3-4-13-20/h7-10H,2-6,12-16H2,1H3
InChIKeyXVULUMKVYHUBOB-UHFFFAOYSA-N
XLogP1.80
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Pyrrolidin-1-ylsulfonylphenyl)sulfonylmorpholine
CID 1168274
N,N-Dimethyl-4-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 859907
N,N-Diethyl-4-(pyrrolidine-1-sulfonyl)benzenesulfonamide
CID 859908
N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 2439660
4-(4-Ethoxypiperidine-1-sulfonyl)benzene-1-sulfonamide
CID 71364075
4-N-ethyl-4-N-(3-methoxypropyl)benzene-1,4-disulfonamide
CID 85950246
2-Ethoxy-1-(phenylsulfonyl)pyrrolidine
CID 17769835
N-(3-ethoxypropyl)-4-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 45901316
N-(2-methoxyethyl)-4-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 56182186
2-fluoro-1-N-(3-methoxypropyl)-1-N-methylbenzene-1,4-disulfonamide
CID 61890705
4-(3-Methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
CID 103532003
3-Fluoro-4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonamide
CID 103536755

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 652961) is N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is CCOCCCN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is XVULUMKVYHUBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S2/c1-2-26-16-6-15-21(14-5-11-19)28(24,25)18-9-7-17(8-10-18)27(22,23)20-12-3-4-13-20/h7-10H,2-6,12-16H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 429.56 g/mol, XLogP of 1.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3-ethoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 652961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).