N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide

C27H22ClFN4O2S — CID 141024295

IUPACN-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NSCNc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl)c1ccccc1
InChIInChI=1S/C27H22ClFN4O2S/c28-23-16-21(14-15-25(23)32-26(34)18-6-2-1-3-7-18)33-36-17-30-19-10-12-20(13-11-19)31-27(35)22-8-4-5-9-24(22)29/h1-16,30,33H,17H2,(H,31,35)(H,32,34)
InChIKeyFYUSFWJMBFDQLP-UHFFFAOYSA-N
MW521.02 g/mol
LogP7.11
Rot. Bonds9

About N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide

N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide (PubChem CID 141024295) has the molecular formula C27H22ClFN4O2S and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide
PubChem CID141024295
Molecular FormulaC27H22ClFN4O2S
Molecular Weight521.02 g/mol
Exact Mass520.11
IUPAC NameN-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NSCNc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl)c1ccccc1
InChIInChI=1S/C27H22ClFN4O2S/c28-23-16-21(14-15-25(23)32-26(34)18-6-2-1-3-7-18)33-36-17-30-19-10-12-20(13-11-19)31-27(35)22-8-4-5-9-24(22)29/h1-16,30,33H,17H2,(H,31,35)(H,32,34)
InChIKeyFYUSFWJMBFDQLP-UHFFFAOYSA-N
XLogP7.11
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.02
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-benzamido-4-chlorophenyl)-2-fluorobenzamide
CID 1104031
4-benzamido-N-(2-chloro-4-fluorophenyl)benzamide
CID 30705488
N-[3-chloro-4-(naphthalene-1-carbonylamino)phenyl]naphthalene-1-carboxamide
CID 2179861
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955499
4-[(2-benzamido-5-chlorobenzoyl)amino]benzoic acid
CID 22672074
2-fluoro-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 577368
N-(3-benzamido-4-chlorophenyl)naphthalene-1-carboxamide
CID 1104039
2-[[4-[(2-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45435138
4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095254
2-fluoro-N-[4-[(2-methylphenyl)methylamino]phenyl]benzamide
CID 112982009
2-chloro-N-(4-chlorophenyl)benzamide;4-chloro-N-(4-chlorophenyl)benzamide
CID 159735192
N-(3-benzamido-4-chlorophenyl)-2-iodobenzamide
CID 1104044

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide (CID 141024295) is N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide is O=C(Nc1ccc(NSCNc2ccc(NC(=O)c3ccccc3F)cc2)cc1Cl)c1ccccc1.
What is the InChIKey of N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide?
The InChIKey is FYUSFWJMBFDQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O2S/c28-23-16-21(14-15-25(23)32-26(34)18-6-2-1-3-7-18)33-36-17-30-19-10-12-20(13-11-19)31-27(35)22-8-4-5-9-24(22)29/h1-16,30,33H,17H2,(H,31,35)(H,32,34).
What are the key properties of N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide?
N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide has a molecular weight of 521.02 g/mol, XLogP of 7.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzamido-3-chloroanilino)sulfanylmethylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 141024295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).