2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride

C21H33Cl2N3O2S — CID 157423224

IUPAC2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNc2cccc(-n3cccc3)c2)CC1.Cl.Cl
InChIInChI=1S/C21H31N3O2S.2ClH/c1-21(2,3)27(25,26)23-18-11-9-17(10-12-18)16-22-19-7-6-8-20(15-19)24-13-4-5-14-24;;/h4-8,13-15,17-18,22-23H,9-12,16H2,1-3H3;2*1H
InChIKeyUQQPVLPGISLBPS-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.01
Rot. Bonds6

About 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride

2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride (PubChem CID 157423224) has the molecular formula C21H33Cl2N3O2S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride.

Molecular Properties

Compound Name2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride
PubChem CID157423224
Molecular FormulaC21H33Cl2N3O2S
Molecular Weight462.49 g/mol
Exact Mass461.17
IUPAC Name2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNc2cccc(-n3cccc3)c2)CC1.Cl.Cl
InChIInChI=1S/C21H31N3O2S.2ClH/c1-21(2,3)27(25,26)23-18-11-9-17(10-12-18)16-22-19-7-6-8-20(15-19)24-13-4-5-14-24;;/h4-8,13-15,17-18,22-23H,9-12,16H2,1-3H3;2*1H
InChIKeyUQQPVLPGISLBPS-UHFFFAOYSA-N
XLogP5.01
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride?
The IUPAC name of 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride (CID 157423224) is 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride.
What is the SMILES notation for 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride?
The canonical SMILES for 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride is CC(C)(C)S(=O)(=O)NC1CCC(CNc2cccc(-n3cccc3)c2)CC1.Cl.Cl.
What is the InChIKey of 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride?
The InChIKey is UQQPVLPGISLBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S.2ClH/c1-21(2,3)27(25,26)23-18-11-9-17(10-12-18)16-22-19-7-6-8-20(15-19)24-13-4-5-14-24;;/h4-8,13-15,17-18,22-23H,9-12,16H2,1-3H3;2*1H.
What are the key properties of 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride?
2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride has a molecular weight of 462.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(3-pyrrol-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide;dihydrochloride is sourced from PubChem (CID 157423224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).