1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile

C15H17N3O2S — CID 103203215

IUPAC1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCc2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C15H17N3O2S/c1-18-11-13(7-14(18)8-16)10-17-9-12-3-5-15(6-4-12)21(2,19)20/h3-7,11,17H,9-10H2,1-2H3
InChIKeyNYMMFEKSSOHLBX-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.59
Rot. Bonds5

About 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile

1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile (PubChem CID 103203215) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile
PubChem CID103203215
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCc2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C15H17N3O2S/c1-18-11-13(7-14(18)8-16)10-17-9-12-3-5-15(6-4-12)21(2,19)20/h3-7,11,17H,9-10H2,1-2H3
InChIKeyNYMMFEKSSOHLBX-UHFFFAOYSA-N
XLogP1.59
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202639
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
CID 103202996
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
N-[(1-methylpyrrol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 55039519
1-methyl-4-[[(1-methylcyclobutyl)amino]methyl]pyrrole-2-carbonitrile
CID 103203606
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
CID 103527727
N-[(3,4-dichlorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563474
1-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 103203399

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile (CID 103203215) is 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile is Cn1cc(CNCc2ccc(S(C)(=O)=O)cc2)cc1C#N.
What is the InChIKey of 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile?
The InChIKey is NYMMFEKSSOHLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-18-11-13(7-14(18)8-16)10-17-9-12-3-5-15(6-4-12)21(2,19)20/h3-7,11,17H,9-10H2,1-2H3.
What are the key properties of 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile has a molecular weight of 303.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).