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

C22H26N4O3S — CID 71249949

IUPACN-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CO3)cn1
InChIInChI=1S/C22H26N4O3S/c1-2-26-14-18(13-24-26)30(27,28)25-12-17-8-9-22-20(11-17)19(21(23)15-29-22)10-16-6-4-3-5-7-16/h3-9,11,13-14,19,21,25H,2,10,12,15,23H2,1H3
InChIKeyAVHFVZCZYAFWOT-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.43
Rot. Bonds7

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

N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide (PubChem CID 71249949) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide
PubChem CID71249949
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CO3)cn1
InChIInChI=1S/C22H26N4O3S/c1-2-26-14-18(13-24-26)30(27,28)25-12-17-8-9-22-20(11-17)19(21(23)15-29-22)10-16-6-4-3-5-7-16/h3-9,11,13-14,19,21,25H,2,10,12,15,23H2,1H3
InChIKeyAVHFVZCZYAFWOT-UHFFFAOYSA-N
XLogP2.43
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 71494904
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide
CID 71249937
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide
CID 71249940
N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide
CID 71245327
N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 159662109
N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 66745294
1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-sulfonamide
CID 19582268
ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 71245390
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-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 71245648
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide (CID 71249949) is N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CO3)cn1.
What is the InChIKey of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide?
The InChIKey is AVHFVZCZYAFWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-2-26-14-18(13-24-26)30(27,28)25-12-17-8-9-22-20(11-17)19(21(23)15-29-22)10-16-6-4-3-5-7-16/h3-9,11,13-14,19,21,25H,2,10,12,15,23H2,1H3.
What are the key properties of N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide?
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide has a molecular weight of 426.54 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide is sourced from PubChem (CID 71249949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).