2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide

C22H34N4O3S — CID 54288906

IUPAC2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(C(O)CNC(C)CN(C)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C22H34N4O3S/c1-5-26(6-2)20-13-12-18(14-22(20)30(23,28)29)21(27)15-24-17(3)16-25(4)19-10-8-7-9-11-19/h7-14,17,21,24,27H,5-6,15-16H2,1-4H3,(H2,23,28,29)
InChIKeyRWCOZLRAPHHLRU-UHFFFAOYSA-N
MW434.61 g/mol
LogP2.33
Rot. Bonds11

About 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide

2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide (PubChem CID 54288906) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide
PubChem CID54288906
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Name2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(C(O)CNC(C)CN(C)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C22H34N4O3S/c1-5-26(6-2)20-13-12-18(14-22(20)30(23,28)29)21(27)15-24-17(3)16-25(4)19-10-8-7-9-11-19/h7-14,17,21,24,27H,5-6,15-16H2,1-4H3,(H2,23,28,29)
InChIKeyRWCOZLRAPHHLRU-UHFFFAOYSA-N
XLogP2.33
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 44522425
2-(Diethylamino)-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
CID 12952456
2-(Dimethylamino)-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
CID 12952459
N-[1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
CID 21078766
2-[4-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 56932674
N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
CID 68548456
N-[(2S)-5-[4-(dimethylamino)phenyl]-5-hydroxy-2-methylpentyl]-4-fluorobenzenesulfonamide
CID 69465705
2-[4-[4-(2-Aminophenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 76462394
2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol
CID 123222403
2-methyl-2-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol
CID 123595963
2-methyl-2-[[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol
CID 123708157
2-methyl-2-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methylamino]propan-1-ol
CID 123841695

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide?
The IUPAC name of 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide (CID 54288906) is 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide is CCN(CC)c1ccc(C(O)CNC(C)CN(C)c2ccccc2)cc1S(N)(=O)=O.
What is the InChIKey of 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide?
The InChIKey is RWCOZLRAPHHLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-5-26(6-2)20-13-12-18(14-22(20)30(23,28)29)21(27)15-24-17(3)16-25(4)19-10-8-7-9-11-19/h7-14,17,21,24,27H,5-6,15-16H2,1-4H3,(H2,23,28,29).
What are the key properties of 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide?
2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide has a molecular weight of 434.61 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-[1-hydroxy-2-[1-(N-methylanilino)propan-2-ylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 54288906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).