2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride

C16H26ClN5O2S — CID 154899377

IUPAC2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride
SMILESCN(C)S(=O)(=O)N[C@H]1CN(Cc2cc(C#N)n(C)c2)C[C@@H]1C1CC1.Cl
InChIInChI=1S/C16H25N5O2S.ClH/c1-19(2)24(22,23)18-16-11-21(10-15(16)13-4-5-13)9-12-6-14(7-17)20(3)8-12;/h6,8,13,15-16,18H,4-5,9-11H2,1-3H3;1H/t15-,16+;/m1./s1
InChIKeyMAFYXLNJGCPORJ-RCPFAERMSA-N
MW387.94 g/mol
LogP0.92
Rot. Bonds6

About 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride

2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride (PubChem CID 154899377) has the molecular formula C16H26ClN5O2S and a molecular weight of 387.94 g/mol. Its IUPAC name is 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride.

Molecular Properties

Compound Name2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride
PubChem CID154899377
Molecular FormulaC16H26ClN5O2S
Molecular Weight387.94 g/mol
Exact Mass387.15
IUPAC Name2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride
SMILESCN(C)S(=O)(=O)N[C@H]1CN(Cc2cc(C#N)n(C)c2)C[C@@H]1C1CC1.Cl
InChIInChI=1S/C16H25N5O2S.ClH/c1-19(2)24(22,23)18-16-11-21(10-15(16)13-4-5-13)9-12-6-14(7-17)20(3)8-12;/h6,8,13,15-16,18H,4-5,9-11H2,1-3H3;1H/t15-,16+;/m1./s1
InChIKeyMAFYXLNJGCPORJ-RCPFAERMSA-N
XLogP0.92
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride?
The IUPAC name of 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride (CID 154899377) is 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride.
What is the SMILES notation for 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride?
The canonical SMILES for 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride is CN(C)S(=O)(=O)N[C@H]1CN(Cc2cc(C#N)n(C)c2)C[C@@H]1C1CC1.Cl.
What is the InChIKey of 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride?
The InChIKey is MAFYXLNJGCPORJ-RCPFAERMSA-N. The full InChI is InChI=1S/C16H25N5O2S.ClH/c1-19(2)24(22,23)18-16-11-21(10-15(16)13-4-5-13)9-12-6-14(7-17)20(3)8-12;/h6,8,13,15-16,18H,4-5,9-11H2,1-3H3;1H/t15-,16+;/m1./s1.
What are the key properties of 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride?
2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride has a molecular weight of 387.94 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[[(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)pyrrolidin-1-yl]methyl]-1-methylpyrrole;hydrochloride is sourced from PubChem (CID 154899377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).