2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide

C25H30N4O3S — CID 46882582

IUPAC2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3ccn[nH]3)CC4)ccc2O1
InChIInChI=1S/C25H30N4O3S/c1-25(2)11-7-20-16-23(5-6-24(20)32-25)33(30,31)28-21-4-3-18-9-13-29(14-10-19(18)15-21)17-22-8-12-26-27-22/h3-6,8,12,15-16,28H,7,9-11,13-14,17H2,1-2H3,(H,26,27)
InChIKeyLETHZUWMSLKXIX-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.91
Rot. Bonds5

About 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide

2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide (PubChem CID 46882582) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide
PubChem CID46882582
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3ccn[nH]3)CC4)ccc2O1
InChIInChI=1S/C25H30N4O3S/c1-25(2)11-7-20-16-23(5-6-24(20)32-25)33(30,31)28-21-4-3-18-9-13-29(14-10-19(18)15-21)17-22-8-12-26-27-22/h3-6,8,12,15-16,28H,7,9-11,13-14,17H2,1-2H3,(H,26,27)
InChIKeyLETHZUWMSLKXIX-UHFFFAOYSA-N
XLogP3.91
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-ethyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
CID 130246682
2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
CID 87681776
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704
2,2-dimethyl-N-(pyridin-3-ylmethyl)-3,4-dihydrochromene-6-sulfonamide
CID 100553515
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 127279830
N-butan-2-yl-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]benzamide
CID 132664998
2,2-dimethyl-N-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-3,4-dihydrochromene-6-sulfonamide
CID 59679914
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110639743
3-chloro-N-(2,3-dihydro-1H-inden-5-yl)-4-methylbenzenesulfonamide
CID 5019779
N-(2-oxo-1,3-dihydroindol-5-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 20933336
N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 71271610
3-(4-methylphenyl)-N-[2-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 42592111

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide?
The IUPAC name of 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide (CID 46882582) is 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide?
The canonical SMILES for 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide is CC1(C)CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3ccn[nH]3)CC4)ccc2O1.
What is the InChIKey of 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide?
The InChIKey is LETHZUWMSLKXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-25(2)11-7-20-16-23(5-6-24(20)32-25)33(30,31)28-21-4-3-18-9-13-29(14-10-19(18)15-21)17-22-8-12-26-27-22/h3-6,8,12,15-16,28H,7,9-11,13-14,17H2,1-2H3,(H,26,27).
What are the key properties of 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide?
2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide has a molecular weight of 466.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3,4-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 46882582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).