N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

C23H30N4O3S2 — CID 50947671

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C23H30N4O3S2/c1-25-13-15-26(16-14-25)19-7-5-18(6-8-19)24-32(29,30)20-9-10-22(31-2)21(17-20)23(28)27-11-3-4-12-27/h5-10,17,24H,3-4,11-16H2,1-2H3
InChIKeyMYUJWZUBTSWDBC-UHFFFAOYSA-N
MW474.65 g/mol
LogP3.20
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 50947671) has the molecular formula C23H30N4O3S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID50947671
Molecular FormulaC23H30N4O3S2
Molecular Weight474.65 g/mol
Exact Mass474.18
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C23H30N4O3S2/c1-25-13-15-26(16-14-25)19-7-5-18(6-8-19)24-32(29,30)20-9-10-22(31-2)21(17-20)23(28)27-11-3-4-12-27/h5-10,17,24H,3-4,11-16H2,1-2H3
InChIKeyMYUJWZUBTSWDBC-UHFFFAOYSA-N
XLogP3.20
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 100568152
2-methyl-N-[2-methylsulfanyl-5-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]phenyl]propanamide
CID 100508449
4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 109059218
N-[2-methylsulfanyl-5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]phenyl]acetamide
CID 100505777
N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133229560
3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220125
N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
CID 112981618
3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide
CID 31619015
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767874
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133160792
N-(3-methylbutan-2-yl)-4-methylsulfanyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133249991
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133230388

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (CID 50947671) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is CSc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1C(=O)N1CCCC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is MYUJWZUBTSWDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S2/c1-25-13-15-26(16-14-25)19-7-5-18(6-8-19)24-32(29,30)20-9-10-22(31-2)21(17-20)23(28)27-11-3-4-12-27/h5-10,17,24H,3-4,11-16H2,1-2H3.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 474.65 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 50947671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).