5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide

C18H22BrN3O4S2 — CID 3241609

IUPAC5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C18H22BrN3O4S2/c1-26-15-4-2-14(3-5-15)21-10-12-22(13-11-21)17(23)8-9-20-28(24,25)18-7-6-16(19)27-18/h2-7,20H,8-13H2,1H3
InChIKeyHLGLAIDDCAVCRO-UHFFFAOYSA-N
MW488.43 g/mol
LogP2.54
Rot. Bonds7

About 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide

5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide (PubChem CID 3241609) has the molecular formula C18H22BrN3O4S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
PubChem CID3241609
Molecular FormulaC18H22BrN3O4S2
Molecular Weight488.43 g/mol
Exact Mass487.02
IUPAC Name5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C18H22BrN3O4S2/c1-26-15-4-2-14(3-5-15)21-10-12-22(13-11-21)17(23)8-9-20-28(24,25)18-7-6-16(19)27-18/h2-7,20H,8-13H2,1H3
InChIKeyHLGLAIDDCAVCRO-UHFFFAOYSA-N
XLogP2.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide (CID 3241609) is 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide is COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide?
The InChIKey is HLGLAIDDCAVCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4S2/c1-26-15-4-2-14(3-5-15)21-10-12-22(13-11-21)17(23)8-9-20-28(24,25)18-7-6-16(19)27-18/h2-7,20H,8-13H2,1H3.
What are the key properties of 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide?
5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide has a molecular weight of 488.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3241609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).