[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone

C19H23BrN2O3S2 — CID 4794982

IUPAC[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C19H23BrN2O3S2/c1-19(2,3)15-6-4-14(5-7-15)18(23)21-10-12-22(13-11-21)27(24,25)17-9-8-16(20)26-17/h4-9H,10-13H2,1-3H3
InChIKeyMOSXJFAYOIJVPN-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.95
Rot. Bonds3

About [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone

[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 4794982) has the molecular formula C19H23BrN2O3S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID4794982
Molecular FormulaC19H23BrN2O3S2
Molecular Weight471.44 g/mol
Exact Mass470.03
IUPAC Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C19H23BrN2O3S2/c1-19(2,3)15-6-4-14(5-7-15)18(23)21-10-12-22(13-11-21)27(24,25)17-9-8-16(20)26-17/h4-9H,10-13H2,1-3H3
InChIKeyMOSXJFAYOIJVPN-UHFFFAOYSA-N
XLogP3.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(Phenylsulfonyl)piperazin-1-yl](4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2225531
Phenyl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2524719
N-[[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide
CID 2823611
1-[(5-Bromo-2-thienyl)carbonyl]-4-(3-phenyl-2-propen-1-yl)piperazine
CID 1246367
1-[(5-Methyl-4-phenyl-3-thienyl)carbonyl]-4-(methylsulfonyl)piperazine
CID 1246755
N,N-dimethyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 2161272
4-[4-(5-Bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2482422
[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2648555
2-Methylphenyl 4-(2-thienylsulfonyl)piperazinyl ketone
CID 4827279
5-bromo-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxo-1-phenylethyl]thiophene-2-sulfonamide
CID 15945105
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 25163198
4-[4-[(4-Methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
CID 45265216

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone (CID 4794982) is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is MOSXJFAYOIJVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S2/c1-19(2,3)15-6-4-14(5-7-15)18(23)21-10-12-22(13-11-21)27(24,25)17-9-8-16(20)26-17/h4-9H,10-13H2,1-3H3.
What are the key properties of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone?
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 471.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 4794982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).