N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide

C25H32BrN3O4S2 — CID 17339653

IUPACN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Br
InChIInChI=1S/C25H32BrN3O4S2/c1-18(2)13-16-33-23-12-7-19(17-22(23)26)24(30)28-25(34)27-20-8-10-21(11-9-20)35(31,32)29-14-5-3-4-6-15-29/h7-12,17-18H,3-6,13-16H2,1-2H3,(H2,27,28,30,34)
InChIKeyKWVUMXBWAUWULP-UHFFFAOYSA-N
MW582.59 g/mol
LogP5.57
Rot. Bonds8

About N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide (PubChem CID 17339653) has the molecular formula C25H32BrN3O4S2 and a molecular weight of 582.59 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
PubChem CID17339653
Molecular FormulaC25H32BrN3O4S2
Molecular Weight582.59 g/mol
Exact Mass581.10
IUPAC NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Br
InChIInChI=1S/C25H32BrN3O4S2/c1-18(2)13-16-33-23-12-7-19(17-22(23)26)24(30)28-25(34)27-20-8-10-21(11-9-20)35(31,32)29-14-5-3-4-6-15-29/h7-12,17-18H,3-6,13-16H2,1-2H3,(H2,27,28,30,34)
InChIKeyKWVUMXBWAUWULP-UHFFFAOYSA-N
XLogP5.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959772
3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339575
3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339587
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
3-bromo-4-ethoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17073769
3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 4959480
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17339762

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide (CID 17339653) is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Br.
What is the InChIKey of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The InChIKey is KWVUMXBWAUWULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O4S2/c1-18(2)13-16-33-23-12-7-19(17-22(23)26)24(30)28-25(34)27-20-8-10-21(11-9-20)35(31,32)29-14-5-3-4-6-15-29/h7-12,17-18H,3-6,13-16H2,1-2H3,(H2,27,28,30,34).
What are the key properties of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide has a molecular weight of 582.59 g/mol, XLogP of 5.57, 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]-3-bromo-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17339653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).