N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide

C22H30N4O3S — CID 67626291

IUPACN-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
SMILESCCC(C)[C@@H](COC)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C22H30N4O3S/c1-6-16(2)22(15-29-5)25(4)30(27,28)19-9-7-18(8-10-19)14-26-17(3)24-20-13-23-12-11-21(20)26/h7-13,16,22H,6,14-15H2,1-5H3/t16?,22-/m1/s1
InChIKeyYPFXRAUNAABJDE-VXNXSFHZSA-N
MW430.57 g/mol
LogP3.47
Rot. Bonds9

About N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide

N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide (PubChem CID 67626291) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
PubChem CID67626291
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
SMILESCCC(C)[C@@H](COC)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C22H30N4O3S/c1-6-16(2)22(15-29-5)25(4)30(27,28)19-9-7-18(8-10-19)14-26-17(3)24-20-13-23-12-11-21(20)26/h7-13,16,22H,6,14-15H2,1-5H3/t16?,22-/m1/s1
InChIKeyYPFXRAUNAABJDE-VXNXSFHZSA-N
XLogP3.47
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide (CID 67626291) is N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide is CCC(C)[C@@H](COC)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide?
The InChIKey is YPFXRAUNAABJDE-VXNXSFHZSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-6-16(2)22(15-29-5)25(4)30(27,28)19-9-7-18(8-10-19)14-26-17(3)24-20-13-23-12-11-21(20)26/h7-13,16,22H,6,14-15H2,1-5H3/t16?,22-/m1/s1.
What are the key properties of N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide?
N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 67626291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).