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

C14H30ClN7O2S — CID 154898961

IUPAC1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride
SMILESCCC[C@H]1CN(CCCn2nnnc2C)C[C@@H]1NS(=O)(=O)N(C)C.Cl
InChIInChI=1S/C14H29N7O2S.ClH/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;1H/t13-,14-;/m0./s1
InChIKeyQGORBNRXIIIJTR-IODNYQNNSA-N
MW395.96 g/mol
LogP0.29
Rot. Bonds9

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

1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride (PubChem CID 154898961) has the molecular formula C14H30ClN7O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is 1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride.

Molecular Properties

Compound Name1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride
PubChem CID154898961
Molecular FormulaC14H30ClN7O2S
Molecular Weight395.96 g/mol
Exact Mass395.19
IUPAC Name1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride
SMILESCCC[C@H]1CN(CCCn2nnnc2C)C[C@@H]1NS(=O)(=O)N(C)C.Cl
InChIInChI=1S/C14H29N7O2S.ClH/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;1H/t13-,14-;/m0./s1
InChIKeyQGORBNRXIIIJTR-IODNYQNNSA-N
XLogP0.29
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride?
The IUPAC name of 1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride (CID 154898961) is 1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride.
What is the SMILES notation for 1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride?
The canonical SMILES for 1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride is CCC[C@H]1CN(CCCn2nnnc2C)C[C@@H]1NS(=O)(=O)N(C)C.Cl.
What is the InChIKey of 1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride?
The InChIKey is QGORBNRXIIIJTR-IODNYQNNSA-N. The full InChI is InChI=1S/C14H29N7O2S.ClH/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;1H/t13-,14-;/m0./s1.
What are the key properties of 1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride?
1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride has a molecular weight of 395.96 g/mol, XLogP of 0.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]propyl]-5-methyltetrazole;hydrochloride is sourced from PubChem (CID 154898961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).