N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide

C27H33N3O3S — CID 159662109

IUPACN-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(CCC2CCC2)CO3)c1
InChIInChI=1S/C27H33N3O3S/c1-30-17-27(28-19-30)34(31,32)29-16-22-11-13-26-25(15-22)24(14-21-6-3-2-4-7-21)23(18-33-26)12-10-20-8-5-9-20/h2-4,6-7,11,13,15,17,19-20,23-24,29H,5,8-10,12,14,16,18H2,1H3
InChIKeyMSYDJAIIPBUABC-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.81
Rot. Bonds9

About N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide

N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 159662109) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID159662109
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(CCC2CCC2)CO3)c1
InChIInChI=1S/C27H33N3O3S/c1-30-17-27(28-19-30)34(31,32)29-16-22-11-13-26-25(15-22)24(14-21-6-3-2-4-7-21)23(18-33-26)12-10-20-8-5-9-20/h2-4,6-7,11,13,15,17,19-20,23-24,29H,5,8-10,12,14,16,18H2,1H3
InChIKeyMSYDJAIIPBUABC-UHFFFAOYSA-N
XLogP4.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 159662108
N-[[(3S,4S)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 71245420
N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 71245418
N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 71245648
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide
CID 71249937
N-[2-[[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71249922
N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71245618
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 71494904
N-[(3-benzyl-6-fluoro-2-propyl-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 162033807
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide
CID 71249949
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 56656029
N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656167

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 159662109) is N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(CCC2CCC2)CO3)c1.
What is the InChIKey of N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is MSYDJAIIPBUABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-30-17-27(28-19-30)34(31,32)29-16-22-11-13-26-25(15-22)24(14-21-6-3-2-4-7-21)23(18-33-26)12-10-20-8-5-9-20/h2-4,6-7,11,13,15,17,19-20,23-24,29H,5,8-10,12,14,16,18H2,1H3.
What are the key properties of N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 479.65 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 159662109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).