(3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide

C39H48Br2N4O6S — CID 159665347

IUPAC(3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide
SMILESCC1(C)Oc2cc(N)c(Br)cc2[C@H](NCCc2ccccc2)[C@H]1O.CC1(C)Oc2cc(NS(C)(=O)=O)c(Br)cc2[C@H](NCCc2ccccc2)[C@H]1O
InChIInChI=1S/C20H25BrN2O4S.C19H23BrN2O2/c1-20(2)19(24)18(22-10-9-13-7-5-4-6-8-13)14-11-15(21)16(12-17(14)27-20)23-28(3,25)26;1-19(2)18(23)17(22-9-8-12-6-4-3-5-7-12)13-10-14(20)15(21)11-16(13)24-19/h4-8,11-12,18-19,22-24H,9-10H2,1-3H3;3-7,10-11,17-18,22-23H,8-9,21H2,1-2H3/t18-,19+;17-,18+/m00/s1
InChIKeyMTIHGIDUNMLLMA-GHGINCLGSA-N
MW860.71 g/mol
LogP6.66
Rot. Bonds10

About (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide

(3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide (PubChem CID 159665347) has the molecular formula C39H48Br2N4O6S and a molecular weight of 860.71 g/mol. Its IUPAC name is (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide.

Molecular Properties

Compound Name(3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide
PubChem CID159665347
Molecular FormulaC39H48Br2N4O6S
Molecular Weight860.71 g/mol
Exact Mass858.17
IUPAC Name(3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide
SMILESCC1(C)Oc2cc(N)c(Br)cc2[C@H](NCCc2ccccc2)[C@H]1O.CC1(C)Oc2cc(NS(C)(=O)=O)c(Br)cc2[C@H](NCCc2ccccc2)[C@H]1O
InChIInChI=1S/C20H25BrN2O4S.C19H23BrN2O2/c1-20(2)19(24)18(22-10-9-13-7-5-4-6-8-13)14-11-15(21)16(12-17(14)27-20)23-28(3,25)26;1-19(2)18(23)17(22-9-8-12-6-4-3-5-7-12)13-10-14(20)15(21)11-16(13)24-19/h4-8,11-12,18-19,22-24H,9-10H2,1-3H3;3-7,10-11,17-18,22-23H,8-9,21H2,1-2H3/t18-,19+;17-,18+/m00/s1
InChIKeyMTIHGIDUNMLLMA-GHGINCLGSA-N
XLogP6.66
TPSA155.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.71
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide 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

7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 46178927
(8R)-7,7-dimethyl-9-(2-phenylethylamino)-8,9-dihydropyrano[2,3-g]quinoxalin-8-ol
CID 143110134
(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 70916193
3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid
CID 46179086
1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 10183529
(3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol
CID 90831120
2-phenylethyl N-tert-butyl-N-[(3R,4S)-3-hydroxy-7-(methanesulfonamido)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
CID 91325207
(3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 59134382
(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54464697
(3R,4S)-7-chloro-2,2,9-trimethyl-4-(3-phenylpropylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol
CID 87449867
(3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 11749774
(3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 58632202

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide?
The IUPAC name of (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide (CID 159665347) is (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide.
What is the SMILES notation for (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide?
The canonical SMILES for (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide is CC1(C)Oc2cc(N)c(Br)cc2[C@H](NCCc2ccccc2)[C@H]1O.CC1(C)Oc2cc(NS(C)(=O)=O)c(Br)cc2[C@H](NCCc2ccccc2)[C@H]1O.
What is the InChIKey of (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide?
The InChIKey is MTIHGIDUNMLLMA-GHGINCLGSA-N. The full InChI is InChI=1S/C20H25BrN2O4S.C19H23BrN2O2/c1-20(2)19(24)18(22-10-9-13-7-5-4-6-8-13)14-11-15(21)16(12-17(14)27-20)23-28(3,25)26;1-19(2)18(23)17(22-9-8-12-6-4-3-5-7-12)13-10-14(20)15(21)11-16(13)24-19/h4-8,11-12,18-19,22-24H,9-10H2,1-3H3;3-7,10-11,17-18,22-23H,8-9,21H2,1-2H3/t18-,19+;17-,18+/m00/s1.
What are the key properties of (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide?
(3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide has a molecular weight of 860.71 g/mol, XLogP of 6.66, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-amino-6-bromo-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol;N-[(3R,4S)-6-bromo-3-hydroxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-7-yl]methanesulfonamide is sourced from PubChem (CID 159665347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).