N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide

C21H24N4O3S — CID 56836926

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H24N4O3S/c1-13-10-20(22)24-15(3)19(13)12-23-21(26)18-11-14(2)25(16(18)4)29(27,28)17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H2,22,24)(H,23,26)
InChIKeyCSWCXDDXKQWSRB-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.87
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 56836926) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID56836926
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H24N4O3S/c1-13-10-20(22)24-15(3)19(13)12-23-21(26)18-11-14(2)25(16(18)4)29(27,28)17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H2,22,24)(H,23,26)
InChIKeyCSWCXDDXKQWSRB-UHFFFAOYSA-N
XLogP2.87
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide (CID 56836926) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is CSWCXDDXKQWSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13-10-20(22)24-15(3)19(13)12-23-21(26)18-11-14(2)25(16(18)4)29(27,28)17-8-6-5-7-9-17/h5-11H,12H2,1-4H3,(H2,22,24)(H,23,26).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(benzenesulfonyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 56836926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).