tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate

C22H28N4O4S — CID 57004123

IUPACtert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate
SMILESCc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C)cc3)nccc2[nH]1
InChIInChI=1S/C22H28N4O4S/c1-14(21(27)30-22(3,4)5)26(6)31(28,29)17-9-7-16(8-10-17)13-19-20-18(11-12-23-19)24-15(2)25-20/h7-12,14H,13H2,1-6H3,(H,24,25)/t14-/m0/s1
InChIKeyVROJFEOMAFGXGJ-AWEZNQCLSA-N
MW444.56 g/mol
LogP3.21
Rot. Bonds6

About tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate

tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate (PubChem CID 57004123) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate
PubChem CID57004123
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Nametert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate
SMILESCc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C)cc3)nccc2[nH]1
InChIInChI=1S/C22H28N4O4S/c1-14(21(27)30-22(3,4)5)26(6)31(28,29)17-9-7-16(8-10-17)13-19-20-18(11-12-23-19)24-15(2)25-20/h7-12,14H,13H2,1-6H3,(H,24,25)/t14-/m0/s1
InChIKeyVROJFEOMAFGXGJ-AWEZNQCLSA-N
XLogP3.21
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxy-4-methylpentan-3-yl)-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 19387815
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
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate
CID 22861034
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
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate
CID 22861040
[(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
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-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650986
N-[(3S)-1-ethoxy-3-methylpentan-2-yl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 18649576
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
[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 tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate (CID 57004123) is tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate is Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C)cc3)nccc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate?
The InChIKey is VROJFEOMAFGXGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-14(21(27)30-22(3,4)5)26(6)31(28,29)17-9-7-16(8-10-17)13-19-20-18(11-12-23-19)24-15(2)25-20/h7-12,14H,13H2,1-6H3,(H,24,25)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate?
tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate has a molecular weight of 444.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 57004123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).