N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

C19H16BrN3O5S2 — CID 24982596

IUPACN-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCOc1ccc(Br)c(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C19H16BrN3O5S2/c1-28-14-8-9-16(20)15(11-14)19(25)22-21-18(24)12-4-6-13(7-5-12)23-30(26,27)17-3-2-10-29-17/h2-11,23H,1H3,(H,21,24)(H,22,25)
InChIKeyBGJUKEBVOIAJQI-UHFFFAOYSA-N
MW510.39 g/mol
LogP3.39
Rot. Bonds6

About N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 24982596) has the molecular formula C19H16BrN3O5S2 and a molecular weight of 510.39 g/mol. Its IUPAC name is N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
PubChem CID24982596
Molecular FormulaC19H16BrN3O5S2
Molecular Weight510.39 g/mol
Exact Mass508.97
IUPAC NameN-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESCOc1ccc(Br)c(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C19H16BrN3O5S2/c1-28-14-8-9-16(20)15(11-14)19(25)22-21-18(24)12-4-6-13(7-5-12)23-30(26,27)17-3-2-10-29-17/h2-11,23H,1H3,(H,21,24)(H,22,25)
InChIKeyBGJUKEBVOIAJQI-UHFFFAOYSA-N
XLogP3.39
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55578020
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 4802460
N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 2082661
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2355874
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 1092869
N-ethoxy-4-(thiophen-2-ylsulfonylamino)benzamide
CID 17470879
methyl 2-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]acetate
CID 8840841
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 92674510
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-bromo-5-methoxybenzoate
CID 4560871
2-bromo-N'-(2-hydroxybenzoyl)-5-methoxybenzohydrazide
CID 7661752
N-[[4-(methoxymethyl)phenyl]methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 37316745
N-[[3-(methoxymethyl)phenyl]methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55727615

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (CID 24982596) is N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is COc1ccc(Br)c(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1.
What is the InChIKey of N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is BGJUKEBVOIAJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5S2/c1-28-14-8-9-16(20)15(11-14)19(25)22-21-18(24)12-4-6-13(7-5-12)23-30(26,27)17-3-2-10-29-17/h2-11,23H,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 510.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 24982596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).