3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide

C18H24ClN3O2S2 — CID 16932983

IUPAC3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C18H24ClN3O2S2/c1-14-3-4-16(11-17(14)19)26(23,24)20-12-18(15-5-10-25-13-15)22-8-6-21(2)7-9-22/h3-5,10-11,13,18,20H,6-9,12H2,1-2H3
InChIKeyYTODWRVGMVJABN-UHFFFAOYSA-N
MW414.00 g/mol
LogP2.98
Rot. Bonds6

About 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide

3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (PubChem CID 16932983) has the molecular formula C18H24ClN3O2S2 and a molecular weight of 414.00 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
PubChem CID16932983
Molecular FormulaC18H24ClN3O2S2
Molecular Weight414.00 g/mol
Exact Mass413.10
IUPAC Name3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C18H24ClN3O2S2/c1-14-3-4-16(11-17(14)19)26(23,24)20-12-18(15-5-10-25-13-15)22-8-6-21(2)7-9-22/h3-5,10-11,13,18,20H,6-9,12H2,1-2H3
InChIKeyYTODWRVGMVJABN-UHFFFAOYSA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.00
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932942
3-chloro-4-fluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863071
4-methoxy-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932940
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 16933285
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-propylbenzenesulfonamide
CID 16932932
N-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide
CID 16932914
3-chloro-4-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 110403191
4-chloro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933039
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 29237280
5-methyl-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]thiophene-2-sulfonamide
CID 30606723
5-methyl-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]thiophene-2-sulfonamide
CID 30606719
4-propan-2-yl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (CID 16932983) is 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The InChIKey is YTODWRVGMVJABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2S2/c1-14-3-4-16(11-17(14)19)26(23,24)20-12-18(15-5-10-25-13-15)22-8-6-21(2)7-9-22/h3-5,10-11,13,18,20H,6-9,12H2,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide has a molecular weight of 414.00 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 16932983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).