N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide

C26H31N5O3S — CID 22408337

IUPACN-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
SMILESCOc1ncccc1C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1
InChIInChI=1S/C26H31N5O3S/c1-17(2)15-24(21-7-6-13-28-26(21)34-5)31(4)35(32,33)20-10-8-19(9-11-20)16-23-25-22(12-14-27-23)29-18(3)30-25/h6-14,17,24H,15-16H2,1-5H3,(H,29,30)
InChIKeyYQGAAIWUQADDGQ-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.67
Rot. Bonds9

About N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide

N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide (PubChem CID 22408337) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
PubChem CID22408337
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
SMILESCOc1ncccc1C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1
InChIInChI=1S/C26H31N5O3S/c1-17(2)15-24(21-7-6-13-28-26(21)34-5)31(4)35(32,33)20-10-8-19(9-11-20)16-23-25-22(12-14-27-23)29-18(3)30-25/h6-14,17,24H,15-16H2,1-5H3,(H,29,30)
InChIKeyYQGAAIWUQADDGQ-UHFFFAOYSA-N
XLogP4.67
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butyl]benzenesulfonamide
CID 22408404
N-(2-methoxy-4-methylpentan-3-yl)-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 19387815
tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate
CID 57004123
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate
CID 22861034
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate
CID 22861042
[(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate
CID 22861068
N-[(3S)-1-ethoxy-3-methylpentan-2-yl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 18649576
1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate
CID 22408302
2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18659953
2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650986
methyl 1-carbamoyl-3-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzoyl]indole-4-carboxylate
CID 54187380
[6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
CID 70112226

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide (CID 22408337) is N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide is COc1ncccc1C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1.
What is the InChIKey of N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide?
The InChIKey is YQGAAIWUQADDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-17(2)15-24(21-7-6-13-28-26(21)34-5)31(4)35(32,33)20-10-8-19(9-11-20)16-23-25-22(12-14-27-23)29-18(3)30-25/h6-14,17,24H,15-16H2,1-5H3,(H,29,30).
What are the key properties of N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide?
N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 22408337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).