ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate

C25H30N4O6S — CID 71245390

IUPACethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate
SMILESCCOC(=O)NC1COc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1ccccc1
InChIInChI=1S/C25H30N4O6S/c1-3-33-25(30)28-23-17-35-24-10-9-19(14-22(24)21(23)13-18-7-5-4-6-8-18)34-12-11-27-36(31,32)20-15-26-29(2)16-20/h4-10,14-16,21,23,27H,3,11-13,17H2,1-2H3,(H,28,30)
InChIKeyDITBMSUVIPRCIK-UHFFFAOYSA-N
MW514.60 g/mol
LogP2.61
Rot. Bonds10

About ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate

ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate (PubChem CID 71245390) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate
PubChem CID71245390
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Nameethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate
SMILESCCOC(=O)NC1COc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1ccccc1
InChIInChI=1S/C25H30N4O6S/c1-3-33-25(30)28-23-17-35-24-10-9-19(14-22(24)21(23)13-18-7-5-4-6-8-18)34-12-11-27-36(31,32)20-15-26-29(2)16-20/h4-10,14-16,21,23,27H,3,11-13,17H2,1-2H3,(H,28,30)
InChIKeyDITBMSUVIPRCIK-UHFFFAOYSA-N
XLogP2.61
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71245618
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-[[3-[(3-chlorophenyl)methyl]-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 66740564
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 148703778
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547734
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide
CID 71249949
N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-4-sulfonamide
CID 118023844
N-[2-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 57487165
N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 57487105
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-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71245486
N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide
CID 158915110

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate?
The IUPAC name of ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate (CID 71245390) is ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate.
What is the SMILES notation for ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate?
The canonical SMILES for ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate is CCOC(=O)NC1COc2ccc(OCCNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1ccccc1.
What is the InChIKey of ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate?
The InChIKey is DITBMSUVIPRCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-3-33-25(30)28-23-17-35-24-10-9-19(14-22(24)21(23)13-18-7-5-4-6-8-18)34-12-11-27-36(31,32)20-15-26-29(2)16-20/h4-10,14-16,21,23,27H,3,11-13,17H2,1-2H3,(H,28,30).
What are the key properties of ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate?
ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate has a molecular weight of 514.60 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate is sourced from PubChem (CID 71245390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).