3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

C16H27N3O3S — CID 72907387

IUPAC3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCOc1cccc([C@H]2CN(CCCS(=O)(=O)N(C)C)C[C@@H]2N)c1
InChIInChI=1S/C16H27N3O3S/c1-18(2)23(20,21)9-5-8-19-11-15(16(17)12-19)13-6-4-7-14(10-13)22-3/h4,6-7,10,15-16H,5,8-9,11-12,17H2,1-3H3/t15-,16+/m1/s1
InChIKeyGSOKLKZNKUEDJZ-CVEARBPZSA-N
MW341.48 g/mol
LogP0.70
Rot. Bonds7

About 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 72907387) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID72907387
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCOc1cccc([C@H]2CN(CCCS(=O)(=O)N(C)C)C[C@@H]2N)c1
InChIInChI=1S/C16H27N3O3S/c1-18(2)23(20,21)9-5-8-19-11-15(16(17)12-19)13-6-4-7-14(10-13)22-3/h4,6-7,10,15-16H,5,8-9,11-12,17H2,1-3H3/t15-,16+/m1/s1
InChIKeyGSOKLKZNKUEDJZ-CVEARBPZSA-N
XLogP0.70
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 72907387) is 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is COc1cccc([C@H]2CN(CCCS(=O)(=O)N(C)C)C[C@@H]2N)c1.
What is the InChIKey of 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is GSOKLKZNKUEDJZ-CVEARBPZSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-18(2)23(20,21)9-5-8-19-11-15(16(17)12-19)13-6-4-7-14(10-13)22-3/h4,6-7,10,15-16H,5,8-9,11-12,17H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 341.48 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 72907387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).