1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride

C14H30ClN7O2S — CID 154897803

IUPAC1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride
SMILESCCN(C)S(=O)(=O)N[C@H]1CN(CCCn2cnnn2)C[C@@H]1C(C)C.Cl
InChIInChI=1S/C14H29N7O2S.ClH/c1-5-19(4)24(22,23)16-14-10-20(9-13(14)12(2)3)7-6-8-21-11-15-17-18-21;/h11-14,16H,5-10H2,1-4H3;1H/t13-,14+;/m1./s1
InChIKeyKHWYJPDQDKWPHR-DFQHDRSWSA-N
MW395.96 g/mol
LogP0.23
Rot. Bonds9

About 1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride

1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride (PubChem CID 154897803) has the molecular formula C14H30ClN7O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is 1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride.

Molecular Properties

Compound Name1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride
PubChem CID154897803
Molecular FormulaC14H30ClN7O2S
Molecular Weight395.96 g/mol
Exact Mass395.19
IUPAC Name1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride
SMILESCCN(C)S(=O)(=O)N[C@H]1CN(CCCn2cnnn2)C[C@@H]1C(C)C.Cl
InChIInChI=1S/C14H29N7O2S.ClH/c1-5-19(4)24(22,23)16-14-10-20(9-13(14)12(2)3)7-6-8-21-11-15-17-18-21;/h11-14,16H,5-10H2,1-4H3;1H/t13-,14+;/m1./s1
InChIKeyKHWYJPDQDKWPHR-DFQHDRSWSA-N
XLogP0.23
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 ≤ 50.23
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-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride?
The IUPAC name of 1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride (CID 154897803) is 1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride.
What is the SMILES notation for 1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride?
The canonical SMILES for 1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride is CCN(C)S(=O)(=O)N[C@H]1CN(CCCn2cnnn2)C[C@@H]1C(C)C.Cl.
What is the InChIKey of 1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride?
The InChIKey is KHWYJPDQDKWPHR-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H29N7O2S.ClH/c1-5-19(4)24(22,23)16-14-10-20(9-13(14)12(2)3)7-6-8-21-11-15-17-18-21;/h11-14,16H,5-10H2,1-4H3;1H/t13-,14+;/m1./s1.
What are the key properties of 1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride?
1-[3-[(3R,4S)-3-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride has a molecular weight of 395.96 g/mol, XLogP of 0.23, 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-[[ethyl(methyl)sulfamoyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propyl]tetrazole;hydrochloride is sourced from PubChem (CID 154897803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).