N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide

C23H27BrN2O4S — CID 17350017

IUPACN-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2OCCCC)cc1
InChIInChI=1S/C23H27BrN2O4S/c1-4-7-16-30-22-13-8-18(24)17-21(22)23(27)25-19-9-11-20(12-10-19)31(28,29)26(14-5-2)15-6-3/h5-6,8-13,17H,2-4,7,14-16H2,1H3,(H,25,27)
InChIKeyFWHTVRWHTIPRPQ-UHFFFAOYSA-N
MW507.45 g/mol
LogP5.24
Rot. Bonds12

About N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide

N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide (PubChem CID 17350017) has the molecular formula C23H27BrN2O4S and a molecular weight of 507.45 g/mol. Its IUPAC name is N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide.

Molecular Properties

Compound NameN-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide
PubChem CID17350017
Molecular FormulaC23H27BrN2O4S
Molecular Weight507.45 g/mol
Exact Mass506.09
IUPAC NameN-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2OCCCC)cc1
InChIInChI=1S/C23H27BrN2O4S/c1-4-7-16-30-22-13-8-18(24)17-21(22)23(27)25-19-9-11-20(12-10-19)31(28,29)26(14-5-2)15-6-3/h5-6,8-13,17H,2-4,7,14-16H2,1H3,(H,25,27)
InChIKeyFWHTVRWHTIPRPQ-UHFFFAOYSA-N
XLogP5.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17352062
5-bromo-2-butoxy-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 17350006
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17343418
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-2-hexoxybenzamide
CID 4942095
5-bromo-2-butoxy-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]benzamide
CID 17349929
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-propoxybenzamide
CID 17342760
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-(3-methylbutoxy)benzamide
CID 17350783
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046688
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-butoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17350003
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356384
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-4-hexoxybenzamide
CID 4933660

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide?
The IUPAC name of N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide (CID 17350017) is N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide.
What is the SMILES notation for N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide?
The canonical SMILES for N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2cc(Br)ccc2OCCCC)cc1.
What is the InChIKey of N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide?
The InChIKey is FWHTVRWHTIPRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4S/c1-4-7-16-30-22-13-8-18(24)17-21(22)23(27)25-19-9-11-20(12-10-19)31(28,29)26(14-5-2)15-6-3/h5-6,8-13,17H,2-4,7,14-16H2,1H3,(H,25,27).
What are the key properties of N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide?
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide has a molecular weight of 507.45 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide is sourced from PubChem (CID 17350017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).