2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide

C21H31N5O2S — CID 153465795

IUPAC2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide
SMILESCc1cnc(NC2CCNCC2)cc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C21H31N5O2S/c1-15-14-23-20(25-16-8-10-22-11-9-16)13-19(15)24-17-6-5-7-18(12-17)26-29(27,28)21(2,3)4/h5-7,12-14,16,22,26H,8-11H2,1-4H3,(H2,23,24,25)
InChIKeyDZDWODFWEAKMBD-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.84
Rot. Bonds6

About 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide

2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide (PubChem CID 153465795) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide
PubChem CID153465795
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide
SMILESCc1cnc(NC2CCNCC2)cc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C21H31N5O2S/c1-15-14-23-20(25-16-8-10-22-11-9-16)13-19(15)24-17-6-5-7-18(12-17)26-29(27,28)21(2,3)4/h5-7,12-14,16,22,26H,8-11H2,1-4H3,(H2,23,24,25)
InChIKeyDZDWODFWEAKMBD-UHFFFAOYSA-N
XLogP3.84
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide (CID 153465795) is 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide is Cc1cnc(NC2CCNCC2)cc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide?
The InChIKey is DZDWODFWEAKMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-15-14-23-20(25-16-8-10-22-11-9-16)13-19(15)24-17-6-5-7-18(12-17)26-29(27,28)21(2,3)4/h5-7,12-14,16,22,26H,8-11H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide?
2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide has a molecular weight of 417.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[5-methyl-2-(piperidin-4-ylamino)-4-pyridinyl]amino]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 153465795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).