2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide

C12H22N4O3S2 — CID 63939852

IUPAC2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C12H22N4O3S2/c1-4-21(18,19)15-10(5-8-20-3)12(17)16(2)9-11-13-6-7-14-11/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyRZXGUHDHBWVHLI-UHFFFAOYSA-N
MW334.47 g/mol
LogP0.43
Rot. Bonds9

About 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide

2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide (PubChem CID 63939852) has the molecular formula C12H22N4O3S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
PubChem CID63939852
Molecular FormulaC12H22N4O3S2
Molecular Weight334.47 g/mol
Exact Mass334.11
IUPAC Name2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C12H22N4O3S2/c1-4-21(18,19)15-10(5-8-20-3)12(17)16(2)9-11-13-6-7-14-11/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyRZXGUHDHBWVHLI-UHFFFAOYSA-N
XLogP0.43
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1H-imidazol-2-yl)-1-piperidinyl]-4-oxo-1-butanesulfonamide
CID 70746595
4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-4-oxo-1-butanesulfonamide
CID 70770198
N~2~-acetyl-N~1~-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-L-methioninamide
CID 90653187
2-(methanesulfonamido)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]acetamide
CID 125444414
2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 175912581
(4aR*,7aS*)-1-(1H-imidazol-2-ylmethyl)-4-(4,4,4-trifluorobutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70787879
1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 154896036
4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide
CID 155498465
1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715105
2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]propanamide
CID 50958461
1-[2-(1H-imidazol-2-ylmethylsulfinyl)ethyl]-3-methylsulfanylurea
CID 20481957
2-amino-N-(3-imidazol-1-ylpropyl)-4-methylsulfonylbutanamide
CID 43126826

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide (CID 63939852) is 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide is CCS(=O)(=O)NC(CCSC)C(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is RZXGUHDHBWVHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S2/c1-4-21(18,19)15-10(5-8-20-3)12(17)16(2)9-11-13-6-7-14-11/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,13,14).
What are the key properties of 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide?
2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 334.47 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 63939852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).