N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

C19H16BrN3O3S2 — CID 6264160

IUPACN-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESC/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H16BrN3O3S2/c1-13(22-23-28(25,26)17-9-7-15(20)8-10-17)14-4-2-5-16(12-14)21-19(24)18-6-3-11-27-18/h2-12,23H,1H3,(H,21,24)/b22-13-
InChIKeyXHMWXIXEPLTVBA-XKZIYDEJSA-N
MW478.39 g/mol
LogP4.47
Rot. Bonds6

About N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 6264160) has the molecular formula C19H16BrN3O3S2 and a molecular weight of 478.39 g/mol. Its IUPAC name is N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID6264160
Molecular FormulaC19H16BrN3O3S2
Molecular Weight478.39 g/mol
Exact Mass476.98
IUPAC NameN-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESC/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H16BrN3O3S2/c1-13(22-23-28(25,26)17-9-7-15(20)8-10-17)14-4-2-5-16(12-14)21-19(24)18-6-3-11-27-18/h2-12,23H,1H3,(H,21,24)/b22-13-
InChIKeyXHMWXIXEPLTVBA-XKZIYDEJSA-N
XLogP4.47
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide
CID 3431894
N-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4300167
5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 29055823
N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 1000066
N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3558400
N-[3-[(4-ethylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 18140938
N-[(Z)-1-(3-bromophenyl)ethylideneamino]-4-chlorobenzenesulfonamide
CID 6153990
N-[1-[3-(thiophene-2-carbonylamino)phenyl]ethylideneamino]pyridine-2-carboxamide
CID 4622644
N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 32758172
3,4-dimethoxy-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide
CID 6016904
N-[3-[N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide
CID 1009138
N-[4-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 3410410

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (CID 6264160) is N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is XHMWXIXEPLTVBA-XKZIYDEJSA-N. The full InChI is InChI=1S/C19H16BrN3O3S2/c1-13(22-23-28(25,26)17-9-7-15(20)8-10-17)14-4-2-5-16(12-14)21-19(24)18-6-3-11-27-18/h2-12,23H,1H3,(H,21,24)/b22-13-.
What are the key properties of N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 478.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 6264160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).