4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide

C14H23N3O3S — CID 43598923

IUPAC4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(NC2CNC[C@@H]2OC)cc1
InChIInChI=1S/C14H23N3O3S/c1-3-8-16-21(18,19)12-6-4-11(5-7-12)17-13-9-15-10-14(13)20-2/h4-7,13-17H,3,8-10H2,1-2H3/t13?,14-/m0/s1
InChIKeyBERATEILJVIERT-KZUDCZAMSA-N
MW313.42 g/mol
LogP0.77
Rot. Bonds7

About 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide

4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide (PubChem CID 43598923) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide
PubChem CID43598923
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(NC2CNC[C@@H]2OC)cc1
InChIInChI=1S/C14H23N3O3S/c1-3-8-16-21(18,19)12-6-4-11(5-7-12)17-13-9-15-10-14(13)20-2/h4-7,13-17H,3,8-10H2,1-2H3/t13?,14-/m0/s1
InChIKeyBERATEILJVIERT-KZUDCZAMSA-N
XLogP0.77
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-N-(2-ethylsulfonylphenyl)-4-methoxypyrrolidin-3-amine
CID 43598929
4-(methanesulfonamido)-N-propylbenzenesulfonamide
CID 6458395
4-[(2,2-dimethylcyclopentyl)amino]-N-propylbenzenesulfonamide
CID 79871213
3,4-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597244
3-bromo-4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597234
4-[2-(ethylamino)ethylamino]-N-propylbenzenesulfonamide
CID 62665534
cis-(1R,2S)-2-methyl-N-[4-(propylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 28846768
4-[(1-methoxy-3-methylbutan-2-yl)amino]-N-propylbenzenesulfonamide
CID 65048491
CID 57257139
CID 57257139
4-(cyclopropylamino)-N-ethylbenzenesulfonamide
CID 43453953
N-propyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421701
4-[2-(dimethylamino)ethylamino]-N-propylbenzenesulfonamide
CID 43454080

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide?
The IUPAC name of 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide (CID 43598923) is 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(NC2CNC[C@@H]2OC)cc1.
What is the InChIKey of 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide?
The InChIKey is BERATEILJVIERT-KZUDCZAMSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-8-16-21(18,19)12-6-4-11(5-7-12)17-13-9-15-10-14(13)20-2/h4-7,13-17H,3,8-10H2,1-2H3/t13?,14-/m0/s1.
What are the key properties of 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide?
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-N-propylbenzenesulfonamide is sourced from PubChem (CID 43598923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).