N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide

C24H30BrN3O4S2 — CID 17350416

IUPACN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H30BrN3O4S2/c1-2-3-16-32-22-13-8-18(25)17-21(22)23(29)27-24(33)26-19-9-11-20(12-10-19)34(30,31)28-14-6-4-5-7-15-28/h8-13,17H,2-7,14-16H2,1H3,(H2,26,27,29,33)
InChIKeyOLOOAFKLDDMAPM-UHFFFAOYSA-N
MW568.56 g/mol
LogP5.32
Rot. Bonds8

About N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide (PubChem CID 17350416) has the molecular formula C24H30BrN3O4S2 and a molecular weight of 568.56 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
PubChem CID17350416
Molecular FormulaC24H30BrN3O4S2
Molecular Weight568.56 g/mol
Exact Mass567.09
IUPAC NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H30BrN3O4S2/c1-2-3-16-32-22-13-8-18(25)17-21(22)23(29)27-24(33)26-19-9-11-20(12-10-19)34(30,31)28-14-6-4-5-7-15-28/h8-13,17H,2-7,14-16H2,1H3,(H2,26,27,29,33)
InChIKeyOLOOAFKLDDMAPM-UHFFFAOYSA-N
XLogP5.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17357554
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959765
3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959772
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-2-butoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17349990
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940
2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17355942
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17094493

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
The IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide (CID 17350416) is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide.
What is the SMILES notation for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
The canonical SMILES for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
The InChIKey is OLOOAFKLDDMAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4S2/c1-2-3-16-32-22-13-8-18(25)17-21(22)23(29)27-24(33)26-19-9-11-20(12-10-19)34(30,31)28-14-6-4-5-7-15-28/h8-13,17H,2-7,14-16H2,1H3,(H2,26,27,29,33).
What are the key properties of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide has a molecular weight of 568.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide is sourced from PubChem (CID 17350416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).