N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide

C17H11BrClNO3S2 — CID 2819453

IUPACN-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide
SMILESO=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl
InChIInChI=1S/C17H11BrClNO3S2/c18-16-15(20-17(21)12-8-4-5-9-13(12)19)14(10-24-16)25(22,23)11-6-2-1-3-7-11/h1-10H,(H,20,21)
InChIKeyOCNJYMSNHNAZON-UHFFFAOYSA-N
MW456.77 g/mol
LogP5.25
Rot. Bonds4

About N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide

N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide (PubChem CID 2819453) has the molecular formula C17H11BrClNO3S2 and a molecular weight of 456.77 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide
PubChem CID2819453
Molecular FormulaC17H11BrClNO3S2
Molecular Weight456.77 g/mol
Exact Mass454.91
IUPAC NameN-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide
SMILESO=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl
InChIInChI=1S/C17H11BrClNO3S2/c18-16-15(20-17(21)12-8-4-5-9-13(12)19)14(10-24-16)25(22,23)11-6-2-1-3-7-11/h1-10H,(H,20,21)
InChIKeyOCNJYMSNHNAZON-UHFFFAOYSA-N
XLogP5.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.77
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide?
The IUPAC name of N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide (CID 2819453) is N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide?
The canonical SMILES for N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide is O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl.
What is the InChIKey of N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide?
The InChIKey is OCNJYMSNHNAZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO3S2/c18-16-15(20-17(21)12-8-4-5-9-13(12)19)14(10-24-16)25(22,23)11-6-2-1-3-7-11/h1-10H,(H,20,21).
What are the key properties of N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide?
N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide has a molecular weight of 456.77 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide is sourced from PubChem (CID 2819453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).