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1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide

C19H27N3O5S2 — CID 146210891

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C3(C(=O)N(C)C)CC3)cc2)C1
InChIInChI=1S/C19H27N3O5S2/c1-4-28(24,25)20-13-15-9-12-22(14-15)29(26,27)17-7-5-16(6-8-17)19(10-11-19)18(23)21(2)3/h4-8,15,20H,1,9-14H2,2-3H3/t15-/m1/s1
InChIKeyXCCIMEIUESTIBE-OAHLLOKOSA-N
MW441.58 g/mol
LogP0.88
Rot. Bonds8

About 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide

1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide (PubChem CID 146210891) has the molecular formula C19H27N3O5S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide
PubChem CID146210891
Molecular FormulaC19H27N3O5S2
Molecular Weight441.58 g/mol
Exact Mass441.14
IUPAC Name1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C3(C(=O)N(C)C)CC3)cc2)C1
InChIInChI=1S/C19H27N3O5S2/c1-4-28(24,25)20-13-15-9-12-22(14-15)29(26,27)17-7-5-16(6-8-17)19(10-11-19)18(23)21(2)3/h4-8,15,20H,1,9-14H2,2-3H3/t15-/m1/s1
InChIKeyXCCIMEIUESTIBE-OAHLLOKOSA-N
XLogP0.88
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide (CID 146210891) is 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C3(C(=O)N(C)C)CC3)cc2)C1.
What is the InChIKey of 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide?
The InChIKey is XCCIMEIUESTIBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N3O5S2/c1-4-28(24,25)20-13-15-9-12-22(14-15)29(26,27)17-7-5-16(6-8-17)19(10-11-19)18(23)21(2)3/h4-8,15,20H,1,9-14H2,2-3H3/t15-/m1/s1.
What are the key properties of 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide?
1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 146210891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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