4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide

C22H30N2O4S — CID 15949035

IUPAC4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C22H30N2O4S/c1-22(2,3)15-7-9-17(10-8-15)29(25,26)23-19-11-12-20(27-6)18-13-16(24(4)5)14-28-21(18)19/h7-12,16,23H,13-14H2,1-6H3/t16-/m1/s1
InChIKeyFMSJCHDAEGCZBO-MRXNPFEDSA-N
MW418.56 g/mol
LogP3.66
Rot. Bonds5

About 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide

4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide (PubChem CID 15949035) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
PubChem CID15949035
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C22H30N2O4S/c1-22(2,3)15-7-9-17(10-8-15)29(25,26)23-19-11-12-20(27-6)18-13-16(24(4)5)14-28-21(18)19/h7-12,16,23H,13-14H2,1-6H3/t16-/m1/s1
InChIKeyFMSJCHDAEGCZBO-MRXNPFEDSA-N
XLogP3.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
CID 68952502
2,5-dichloro-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
CID 68953815
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-4-methylnaphthalene-1-sulfonamide
CID 15949694
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 68954115
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 68956147
N-[(6S)-6-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 68955632
N-[(6S)-6-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-fluoro-4-methoxybenzenesulfonamide
CID 68956567
3,4-dichloro-N-[(6S)-6-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 15950213
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
CID 3798192
N-(5-tert-butyl-2-methoxyphenyl)-4-chlorobenzenesulfonamide
CID 7940797
N-[6-(dimethylamino)-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,3,4-trifluorobenzenesulfonamide
CID 73204197
N-(5-tert-butyl-2-methoxyphenyl)-3,4-difluorobenzenesulfonamide
CID 2106216

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide (CID 15949035) is 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C[C@@H](N(C)C)CO2.
What is the InChIKey of 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide?
The InChIKey is FMSJCHDAEGCZBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-22(2,3)15-7-9-17(10-8-15)29(25,26)23-19-11-12-20(27-6)18-13-16(24(4)5)14-28-21(18)19/h7-12,16,23H,13-14H2,1-6H3/t16-/m1/s1.
What are the key properties of 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide?
4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide is sourced from PubChem (CID 15949035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).