N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide

C19H28N4O2S2 — CID 7498366

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
SMILESCN1CCN([C@H](CNS(=O)(=O)c2cccs2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C19H28N4O2S2/c1-21(2)17-8-6-16(7-9-17)18(23-12-10-22(3)11-13-23)15-20-27(24,25)19-5-4-14-26-19/h4-9,14,18,20H,10-13,15H2,1-3H3/t18-/m1/s1
InChIKeyXWHKEAMQBVAEMV-GOSISDBHSA-N
MW408.59 g/mol
LogP2.08
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide (PubChem CID 7498366) has the molecular formula C19H28N4O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
PubChem CID7498366
Molecular FormulaC19H28N4O2S2
Molecular Weight408.59 g/mol
Exact Mass408.17
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
SMILESCN1CCN([C@H](CNS(=O)(=O)c2cccs2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C19H28N4O2S2/c1-21(2)17-8-6-16(7-9-17)18(23-12-10-22(3)11-13-23)15-20-27(24,25)19-5-4-14-26-19/h4-9,14,18,20H,10-13,15H2,1-3H3/t18-/m1/s1
InChIKeyXWHKEAMQBVAEMV-GOSISDBHSA-N
XLogP2.08
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 30448660
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]thiophene-2-sulfonamide
CID 20962695
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 112507286
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 43957215
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 27420842
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 7498370
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]prop-2-yne-1-sulfonamide
CID 43957122
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-phenylethanesulfonamide
CID 43957121
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43957097
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 18564974
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]thiophene-2-sulfonamide
CID 16907404

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide (CID 7498366) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide is CN1CCN([C@H](CNS(=O)(=O)c2cccs2)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide?
The InChIKey is XWHKEAMQBVAEMV-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N4O2S2/c1-21(2)17-8-6-16(7-9-17)18(23-12-10-22(3)11-13-23)15-20-27(24,25)19-5-4-14-26-19/h4-9,14,18,20H,10-13,15H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide has a molecular weight of 408.59 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 7498366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).