N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide

C21H31N3O3S2 — CID 29237280

IUPACN-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide
SMILESCC(C)COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H31N3O3S2/c1-17(2)15-27-19-4-6-20(7-5-19)29(25,26)22-14-21(18-8-13-28-16-18)24-11-9-23(3)10-12-24/h4-8,13,16-17,21-22H,9-12,14-15H2,1-3H3/t21-/m1/s1
InChIKeyUBBXUTWBNALLPO-OAQYLSRUSA-N
MW437.63 g/mol
LogP3.05
Rot. Bonds9

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

N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide (PubChem CID 29237280) has the molecular formula C21H31N3O3S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide
PubChem CID29237280
Molecular FormulaC21H31N3O3S2
Molecular Weight437.63 g/mol
Exact Mass437.18
IUPAC NameN-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide
SMILESCC(C)COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H31N3O3S2/c1-17(2)15-27-19-4-6-20(7-5-19)29(25,26)22-14-21(18-8-13-28-16-18)24-11-9-23(3)10-12-24/h4-8,13,16-17,21-22H,9-12,14-15H2,1-3H3/t21-/m1/s1
InChIKeyUBBXUTWBNALLPO-OAQYLSRUSA-N
XLogP3.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932940
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
4-propan-2-yl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863323
3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932983
4-methoxy-3-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932942
4-methyl-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932838
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-methylbenzenesulfonamide
CID 16933238
2,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932959
4-chloro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933039
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide (CID 29237280) is N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide is CC(C)COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide?
The InChIKey is UBBXUTWBNALLPO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H31N3O3S2/c1-17(2)15-27-19-4-6-20(7-5-19)29(25,26)22-14-21(18-8-13-28-16-18)24-11-9-23(3)10-12-24/h4-8,13,16-17,21-22H,9-12,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide?
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide has a molecular weight of 437.63 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-4-(2-methylpropoxy)benzenesulfonamide is sourced from PubChem (CID 29237280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).