N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide

C18H24BrN3O2S2 — CID 4830137

IUPACN-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C18H24BrN3O2S2/c1-15-2-5-17(6-3-15)26(23,24)20-8-9-21-10-12-22(13-11-21)14-16-4-7-18(19)25-16/h2-7,20H,8-14H2,1H3
InChIKeyOPFXYOUYMGDUDG-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.92
Rot. Bonds7

About N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 4830137) has the molecular formula C18H24BrN3O2S2 and a molecular weight of 458.45 g/mol. Its IUPAC name is N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID4830137
Molecular FormulaC18H24BrN3O2S2
Molecular Weight458.45 g/mol
Exact Mass457.05
IUPAC NameN-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C18H24BrN3O2S2/c1-15-2-5-17(6-3-15)26(23,24)20-8-9-21-10-12-22(13-11-21)14-16-4-7-18(19)25-16/h2-7,20H,8-14H2,1H3
InChIKeyOPFXYOUYMGDUDG-UHFFFAOYSA-N
XLogP2.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 3238758
4-bromo-N-(1-(4-methylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)benzenesulfonamide
CID 5310120
N-(1-(4-benzylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)methanesulfonamide
CID 5310439
1-Benzyl-4-[(2,5-dimethylthien-3-yl)sulfonyl]piperazine
CID 6603587
1-(5-Bromothiophen-2-yl)sulfonyl-4-(2-phenylethyl)piperazine
CID 8684995
N-(1-benzylpiperidin-4-yl)-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]acetamide
CID 15999948
4-[4-[(4-Methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
CID 45261822
N-[2-(azepan-1-yl)-2-phenylethyl]-5-bromothiophene-2-sulfonamide
CID 49862519
1-[(4-Methylphenyl)sulfonyl]-4-(3-thienylmethyl)piperazine
CID 777589
5-Methyl-2-{[4-benzylpiperazinyl]sulfonyl}thiophene
CID 2090982
4-bromo-N-(1-(4-ethylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)benzenesulfonamide
CID 3242881
N-(1-(4-ethylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)-4-methylbenzenesulfonamide
CID 6622340

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide (CID 4830137) is N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN2CCN(Cc3ccc(Br)s3)CC2)cc1.
What is the InChIKey of N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is OPFXYOUYMGDUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2S2/c1-15-2-5-17(6-3-15)26(23,24)20-8-9-21-10-12-22(13-11-21)14-16-4-7-18(19)25-16/h2-7,20H,8-14H2,1H3.
What are the key properties of N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 458.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4830137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).