(4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine

C21H24N2O3S — CID 11003533

IUPAC(4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine
SMILESCO[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C21H24N2O3S/c1-14-8-10-16(11-9-14)27(24,25)23-13-15-12-19(22(2)3)21(26-4)17-6-5-7-18(23)20(15)17/h5-11,13,19,21H,12H2,1-4H3/t19-,21-/m0/s1
InChIKeyIMWREOXJWBKCPU-FPOVZHCZSA-N
MW384.50 g/mol
LogP3.36
Rot. Bonds4

About (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine

(4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine (PubChem CID 11003533) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine.

Molecular Properties

Compound Name(4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine
PubChem CID11003533
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine
SMILESCO[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C21H24N2O3S/c1-14-8-10-16(11-9-14)27(24,25)23-13-15-12-19(22(2)3)21(26-4)17-6-5-7-18(23)20(15)17/h5-11,13,19,21H,12H2,1-4H3/t19-,21-/m0/s1
InChIKeyIMWREOXJWBKCPU-FPOVZHCZSA-N
XLogP3.36
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1''-{4-[1-(4-methylphenylsulfonyl)-1H-3-indolyl]butyl}spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10255916
4-Dimethylamino-1-(toluene-4-sulfonyl)-1,3,4,5-tetrahydro-benzo[cd]indol-5-ol
CID 6918601
{2-[5-Methoxy-1-(naphthalene-2-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 9953284
4-Amino-1-(toluene-4-sulfonyl)-1,3,4,5-tetrahydro-benzo[cd]indol-5-ol
CID 44327527
5-Methoxy-1-(toluene-4-sulfonyl)-1,3,4,5-tetrahydro-benzo[cd]indol-4-ylamine
CID 44327453
(2R,7R)-6,11-dimethyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
CID 3067234
3-(3,3-Difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole
CID 155927413
(5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine
CID 134959923
7-Fluoro-5-methyl-1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxycyclobutyl)indole
CID 171810523
2-[4-[(E)-[(R)-tert-butylsulfinyl]iminomethyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethyl 4-methylbenzenesulfonate
CID 46217463
Benzyl 3-(4-methylphenyl)sulfonyl-3,12-diazatetracyclo[6.5.1.19,13.04,14]pentadeca-1,4,6,8(14),10-pentaene-12-carboxylate
CID 101434779
3-(1-Methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole
CID 102429900

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine?
The IUPAC name of (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine (CID 11003533) is (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine.
What is the SMILES notation for (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine?
The canonical SMILES for (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine is CO[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@@H]1N(C)C.
What is the InChIKey of (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine?
The InChIKey is IMWREOXJWBKCPU-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-8-10-16(11-9-14)27(24,25)23-13-15-12-19(22(2)3)21(26-4)17-6-5-7-18(23)20(15)17/h5-11,13,19,21H,12H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine?
(4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine has a molecular weight of 384.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-methoxy-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-4-amine is sourced from PubChem (CID 11003533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).