3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

C24H30BrN3O4S2 — CID 4959772

IUPAC3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Br
InChIInChI=1S/C24H30BrN3O4S2/c1-2-3-4-7-16-32-22-13-8-18(17-21(22)25)23(29)27-24(33)26-19-9-11-20(12-10-19)34(30,31)28-14-5-6-15-28/h8-13,17H,2-7,14-16H2,1H3,(H2,26,27,29,33)
InChIKeyORARBLURBLWLTR-UHFFFAOYSA-N
MW568.56 g/mol
LogP5.32
Rot. Bonds10

About 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 4959772) has the molecular formula C24H30BrN3O4S2 and a molecular weight of 568.56 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID4959772
Molecular FormulaC24H30BrN3O4S2
Molecular Weight568.56 g/mol
Exact Mass567.09
IUPAC Name3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Br
InChIInChI=1S/C24H30BrN3O4S2/c1-2-3-4-7-16-32-22-13-8-18(17-21(22)25)23(29)27-24(33)26-19-9-11-20(12-10-19)34(30,31)28-14-5-6-15-28/h8-13,17H,2-7,14-16H2,1H3,(H2,26,27,29,33)
InChIKeyORARBLURBLWLTR-UHFFFAOYSA-N
XLogP5.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959765
3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 4959480
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339653
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43878252
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 4955793
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (CID 4959772) is 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is ORARBLURBLWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4S2/c1-2-3-4-7-16-32-22-13-8-18(17-21(22)25)23(29)27-24(33)26-19-9-11-20(12-10-19)34(30,31)28-14-5-6-15-28/h8-13,17H,2-7,14-16H2,1H3,(H2,26,27,29,33).
What are the key properties of 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 568.56 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4959772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).