N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C25H34N2O4S — CID 71245593

IUPACN-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCN[C@@H]1[C@H](Cc2ccccc2)c2cc(OCCNS(=O)(=O)CC3CC3)ccc2OC1(C)C
InChIInChI=1S/C25H34N2O4S/c1-25(2)24(26-3)22(15-18-7-5-4-6-8-18)21-16-20(11-12-23(21)31-25)30-14-13-27-32(28,29)17-19-9-10-19/h4-8,11-12,16,19,22,24,26-27H,9-10,13-15,17H2,1-3H3/t22-,24-/m1/s1
InChIKeyDMBDXNUOGYCFIC-ISKFKSNPSA-N
MW458.62 g/mol
LogP3.48
Rot. Bonds10

About N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 71245593) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID71245593
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC NameN-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCN[C@@H]1[C@H](Cc2ccccc2)c2cc(OCCNS(=O)(=O)CC3CC3)ccc2OC1(C)C
InChIInChI=1S/C25H34N2O4S/c1-25(2)24(26-3)22(15-18-7-5-4-6-8-18)21-16-20(11-12-23(21)31-25)30-14-13-27-32(28,29)17-19-9-10-19/h4-8,11-12,16,19,22,24,26-27H,9-10,13-15,17H2,1-3H3/t22-,24-/m1/s1
InChIKeyDMBDXNUOGYCFIC-ISKFKSNPSA-N
XLogP3.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71245486
2-[[4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]acetamide
CID 71245391
N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57471439
N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide
CID 158915110
N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide
CID 121273875
N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71245618
ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 68511283
1-cyclopropyl-N-[2-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 56837122
2-[4-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)methylsulfonylamino]butanoyl-methylamino]acetic acid
CID 70100738
N-[2-[[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71249922
N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide
CID 19593330
(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110145787

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 71245593) is N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is CN[C@@H]1[C@H](Cc2ccccc2)c2cc(OCCNS(=O)(=O)CC3CC3)ccc2OC1(C)C.
What is the InChIKey of N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is DMBDXNUOGYCFIC-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-25(2)24(26-3)22(15-18-7-5-4-6-8-18)21-16-20(11-12-23(21)31-25)30-14-13-27-32(28,29)17-19-9-10-19/h4-8,11-12,16,19,22,24,26-27H,9-10,13-15,17H2,1-3H3/t22-,24-/m1/s1.
What are the key properties of N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 458.62 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 71245593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).