1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole

C14H29N7O2S — CID 133119826

IUPAC1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole
SMILESCCC[C@@H]1CN(CCCn2nnnc2C)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C14H29N7O2S/c1-5-7-13-10-20(8-6-9-21-12(2)15-17-18-21)11-14(13)16-24(22,23)19(3)4/h13-14,16H,5-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyUDIGTUHTDNJPSO-ZIAGYGMSSA-N
MW359.50 g/mol
LogP-0.13
Rot. Bonds9

About 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole

1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole (PubChem CID 133119826) has the molecular formula C14H29N7O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole
PubChem CID133119826
Molecular FormulaC14H29N7O2S
Molecular Weight359.50 g/mol
Exact Mass359.21
IUPAC Name1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole
SMILESCCC[C@@H]1CN(CCCn2nnnc2C)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C14H29N7O2S/c1-5-7-13-10-20(8-6-9-21-12(2)15-17-18-21)11-14(13)16-24(22,23)19(3)4/h13-14,16H,5-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyUDIGTUHTDNJPSO-ZIAGYGMSSA-N
XLogP-0.13
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole?
The IUPAC name of 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole (CID 133119826) is 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole.
What is the SMILES notation for 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole?
The canonical SMILES for 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole is CCC[C@@H]1CN(CCCn2nnnc2C)C[C@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole?
The InChIKey is UDIGTUHTDNJPSO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H29N7O2S/c1-5-7-13-10-20(8-6-9-21-12(2)15-17-18-21)11-14(13)16-24(22,23)19(3)4/h13-14,16H,5-11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole?
1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole has a molecular weight of 359.50 g/mol, XLogP of -0.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole is sourced from PubChem (CID 133119826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).