2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide

C20H30N4O3S2 — CID 56540396

IUPAC2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)Nc1cccc(Cn2ccnc2C(C)C)c1
InChIInChI=1S/C20H30N4O3S2/c1-5-29(26,27)23-18(9-12-28-4)20(25)22-17-8-6-7-16(13-17)14-24-11-10-21-19(24)15(2)3/h6-8,10-11,13,15,18,23H,5,9,12,14H2,1-4H3,(H,22,25)
InChIKeyMNMKVPZUJHRMDE-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.05
Rot. Bonds11

About 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide

2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide (PubChem CID 56540396) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide
PubChem CID56540396
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC Name2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)Nc1cccc(Cn2ccnc2C(C)C)c1
InChIInChI=1S/C20H30N4O3S2/c1-5-29(26,27)23-18(9-12-28-4)20(25)22-17-8-6-7-16(13-17)14-24-11-10-21-19(24)15(2)3/h6-8,10-11,13,15,18,23H,5,9,12,14H2,1-4H3,(H,22,25)
InChIKeyMNMKVPZUJHRMDE-UHFFFAOYSA-N
XLogP3.05
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide;dihydrochloride
CID 119855817
(2S)-2-amino-4-methyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pentanamide
CID 119855852
2-(methylamino)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 120703872
(3R)-3-hydroxy-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pyrrolidine-1-carboxamide
CID 111431403
2-methyl-N-[3-[(2-methylimidazol-1-yl)methyl]phenyl]-3-methylsulfonylpropanamide
CID 84585604
N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 55858949
N-[1-oxo-1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]anilino]propan-2-yl]furan-3-carboxamide
CID 55859737
2-(1-hydroxycyclopentyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 111430663
3-(4-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide
CID 55858307
2,3-dimethyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]quinoxaline-6-carboxamide
CID 55857928
5-ethyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1H-pyrazole-3-carboxamide
CID 78901705
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 55967727

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide?
The IUPAC name of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide (CID 56540396) is 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide.
What is the SMILES notation for 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide?
The canonical SMILES for 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide is CCS(=O)(=O)NC(CCSC)C(=O)Nc1cccc(Cn2ccnc2C(C)C)c1.
What is the InChIKey of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide?
The InChIKey is MNMKVPZUJHRMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-5-29(26,27)23-18(9-12-28-4)20(25)22-17-8-6-7-16(13-17)14-24-11-10-21-19(24)15(2)3/h6-8,10-11,13,15,18,23H,5,9,12,14H2,1-4H3,(H,22,25).
What are the key properties of 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide?
2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide has a molecular weight of 438.62 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-4-methylsulfanyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]butanamide is sourced from PubChem (CID 56540396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).