(2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride

C15H28ClN7O3S — CID 154888902

IUPAC(2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCCNC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)N3CCCCC3)nn2)CN1.Cl
InChIInChI=1S/C15H27N7O3S.ClH/c1-2-16-15(23)14-8-13(10-17-14)22-11-12(19-20-22)9-18-26(24,25)21-6-4-3-5-7-21;/h11,13-14,17-18H,2-10H2,1H3,(H,16,23);1H/t13-,14+;/m1./s1
InChIKeyCNIBXSVZAGZSOM-DFQHDRSWSA-N
MW421.96 g/mol
LogP-0.44
Rot. Bonds7

About (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154888902) has the molecular formula C15H28ClN7O3S and a molecular weight of 421.96 g/mol. Its IUPAC name is (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID154888902
Molecular FormulaC15H28ClN7O3S
Molecular Weight421.96 g/mol
Exact Mass421.17
IUPAC Name(2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCCNC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)N3CCCCC3)nn2)CN1.Cl
InChIInChI=1S/C15H27N7O3S.ClH/c1-2-16-15(23)14-8-13(10-17-14)22-11-12(19-20-22)9-18-26(24,25)21-6-4-3-5-7-21;/h11,13-14,17-18H,2-10H2,1H3,(H,16,23);1H/t13-,14+;/m1./s1
InChIKeyCNIBXSVZAGZSOM-DFQHDRSWSA-N
XLogP-0.44
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.96
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 154888902) is (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride is CCNC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)N3CCCCC3)nn2)CN1.Cl.
What is the InChIKey of (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is CNIBXSVZAGZSOM-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H27N7O3S.ClH/c1-2-16-15(23)14-8-13(10-17-14)22-11-12(19-20-22)9-18-26(24,25)21-6-4-3-5-7-21;/h11,13-14,17-18H,2-10H2,1H3,(H,16,23);1H/t13-,14+;/m1./s1.
What are the key properties of (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 421.96 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-ethyl-4-[4-[(piperidin-1-ylsulfonylamino)methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154888902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).