N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride

C14H24ClN3O4S2 — CID 120707249

IUPACN-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1.Cl
InChIInChI=1S/C14H23N3O4S2.ClH/c1-15-9-6-10-16-22(18,19)13-7-2-3-8-14(13)23(20,21)17-11-4-5-12-17;/h2-3,7-8,15-16H,4-6,9-12H2,1H3;1H
InChIKeyFLDKVRCTBINWBE-UHFFFAOYSA-N
MW397.95 g/mol
LogP0.78
Rot. Bonds8

About N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride

N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride (PubChem CID 120707249) has the molecular formula C14H24ClN3O4S2 and a molecular weight of 397.95 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride
PubChem CID120707249
Molecular FormulaC14H24ClN3O4S2
Molecular Weight397.95 g/mol
Exact Mass397.09
IUPAC NameN-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1.Cl
InChIInChI=1S/C14H23N3O4S2.ClH/c1-15-9-6-10-16-22(18,19)13-7-2-3-8-14(13)23(20,21)17-11-4-5-12-17;/h2-3,7-8,15-16H,4-6,9-12H2,1H3;1H
InChIKeyFLDKVRCTBINWBE-UHFFFAOYSA-N
XLogP0.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(ethylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride
CID 120713904
2-methylsulfonyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 78843443
N-[3-(methylamino)propyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide;hydrochloride
CID 119964630
N-[(2S)-1-aminopropan-2-yl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 120713101
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022
1-(2-methylsulfonylphenyl)sulfonylazepane
CID 86922481
N-[3-(methylamino)propyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 43605972
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 90938157
N-pyrrolidin-3-yl-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride
CID 120707575
2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718290
N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzenesulfonamide
CID 167810240

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride (CID 120707249) is N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride is CNCCCNS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1.Cl.
What is the InChIKey of N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride?
The InChIKey is FLDKVRCTBINWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S2.ClH/c1-15-9-6-10-16-22(18,19)13-7-2-3-8-14(13)23(20,21)17-11-4-5-12-17;/h2-3,7-8,15-16H,4-6,9-12H2,1H3;1H.
What are the key properties of N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride?
N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120707249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).