N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide

C20H30N4O2S2 — CID 7498370

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)s1
InChIInChI=1S/C20H30N4O2S2/c1-16-5-10-20(27-16)28(25,26)21-15-19(24-13-11-23(4)12-14-24)17-6-8-18(9-7-17)22(2)3/h5-10,19,21H,11-15H2,1-4H3/t19-/m1/s1
InChIKeyPLFCUZBUUZDOLD-LJQANCHMSA-N
MW422.62 g/mol
LogP2.39
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide (PubChem CID 7498370) has the molecular formula C20H30N4O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide
PubChem CID7498370
Molecular FormulaC20H30N4O2S2
Molecular Weight422.62 g/mol
Exact Mass422.18
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)s1
InChIInChI=1S/C20H30N4O2S2/c1-16-5-10-20(27-16)28(25,26)21-15-19(24-13-11-23(4)12-14-24)17-6-8-18(9-7-17)22(2)3/h5-10,19,21H,11-15H2,1-4H3/t19-/m1/s1
InChIKeyPLFCUZBUUZDOLD-LJQANCHMSA-N
XLogP2.39
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 52.39
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-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 7498366
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 30448660
5-methyl-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]thiophene-2-sulfonamide
CID 30606719
5-methyl-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]thiophene-2-sulfonamide
CID 30606723
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]thiophene-2-sulfonamide
CID 20962695
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43957097
5-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thiophene-2-sulfonamide
CID 56685915
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]prop-2-yne-1-sulfonamide
CID 43957122
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-phenylethanesulfonamide
CID 43957121
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 27420842
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 43957215

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide (CID 7498370) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)s1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is PLFCUZBUUZDOLD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H30N4O2S2/c1-16-5-10-20(27-16)28(25,26)21-15-19(24-13-11-23(4)12-14-24)17-6-8-18(9-7-17)22(2)3/h5-10,19,21H,11-15H2,1-4H3/t19-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 422.62 g/mol, XLogP of 2.39, 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]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 7498370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).