[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide

C16H25N3O4S — CID 126452301

IUPAC[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)cc1OCCCN
InChIInChI=1S/C16H25N3O4S/c1-12-3-4-14(9-15(12)23-8-2-6-17)16(20)19-7-5-13(10-19)11-24(18,21)22/h3-4,9,13H,2,5-8,10-11,17H2,1H3,(H2,18,21,22)/t13-/m0/s1
InChIKeyPITNPBUMXQBYTH-ZDUSSCGKSA-N
MW355.46 g/mol
LogP0.47
Rot. Bonds7

About [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide

[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 126452301) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID126452301
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)cc1OCCCN
InChIInChI=1S/C16H25N3O4S/c1-12-3-4-14(9-15(12)23-8-2-6-17)16(20)19-7-5-13(10-19)11-24(18,21)22/h3-4,9,13H,2,5-8,10-11,17H2,1H3,(H2,18,21,22)/t13-/m0/s1
InChIKeyPITNPBUMXQBYTH-ZDUSSCGKSA-N
XLogP0.47
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.47
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

[3-(3-aminopropoxy)-4-methylphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 118768901
[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118785560
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
1-[[1-[3-(3-aminopropoxy)-4-methylbenzoyl]piperidin-3-yl]methyl]pyrrolidin-2-one
CID 118772740
[1-(3,4-dichlorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 118779062
[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118787260
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 115746621
3-methoxy-5-[(3S)-3-(sulfamoylmethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 126427180
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide (CID 126452301) is [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide is Cc1ccc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)cc1OCCCN.
What is the InChIKey of [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is PITNPBUMXQBYTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-12-3-4-14(9-15(12)23-8-2-6-17)16(20)19-7-5-13(10-19)11-24(18,21)22/h3-4,9,13H,2,5-8,10-11,17H2,1H3,(H2,18,21,22)/t13-/m0/s1.
What are the key properties of [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide?
[(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[3-(3-aminopropoxy)-4-methylbenzoyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 126452301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).