N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C14H22N2O5S2 — CID 2439660

IUPACN-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H22N2O5S2/c1-21-12-4-9-15-22(17,18)13-5-7-14(8-6-13)23(19,20)16-10-2-3-11-16/h5-8,15H,2-4,9-12H2,1H3
InChIKeyHSYXYJWHJVKFIM-UHFFFAOYSA-N
MW362.47 g/mol
LogP0.79
Rot. Bonds8

About N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 2439660) has the molecular formula C14H22N2O5S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID2439660
Molecular FormulaC14H22N2O5S2
Molecular Weight362.47 g/mol
Exact Mass362.10
IUPAC NameN-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H22N2O5S2/c1-21-12-4-9-15-22(17,18)13-5-7-14(8-6-13)23(19,20)16-10-2-3-11-16/h5-8,15H,2-4,9-12H2,1H3
InChIKeyHSYXYJWHJVKFIM-UHFFFAOYSA-N
XLogP0.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Butyl-3-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 645283
N-Butyl-4-(1,4-dioxa-8-aza-spiro[4.5]decane-8-sulfonyl)-benzenesulfonamide
CID 3221375
4-(Pyrrolidin-1-ylsulfonyl)benzenesulfonamide
CID 788064
4-(4-Pyrrolidin-1-ylsulfonylphenyl)sulfonylmorpholine
CID 1168274
4-(Pyrrolidine-1-sulfonyl)-N-(tetrahydro-furan-2-ylmethyl)-benzenesulfonamide
CID 3185111
[4-(Pyrrolidine-1-sulfonyl)-benzenesulfonylamino]-acetic acid ethyl ester
CID 650821
N-(2-Cyano-ethyl)-N-(3-ethoxy-propyl)-4-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 652961
N,N-Dimethyl-4-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 859907
N,N-Diethyl-4-(pyrrolidine-1-sulfonyl)benzenesulfonamide
CID 859908
N-(2,2-Dimethoxyethyl)-4-(pyrrolidine-1-sulfonyl)benzenesulfonamide
CID 1433285
4-(4-Methoxypiperidine-1-sulfonyl)benzene-1-sulfonamide
CID 43216606
N1,N1-Diethyl-N4-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3188538

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 2439660) is N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is COCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is HSYXYJWHJVKFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S2/c1-21-12-4-9-15-22(17,18)13-5-7-14(8-6-13)23(19,20)16-10-2-3-11-16/h5-8,15H,2-4,9-12H2,1H3.
What are the key properties of N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 362.47 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 2439660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).