N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

C23H21BrClF3N4O3S — CID 4315778

IUPACN-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1cc(C=NNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C23H21BrClF3N4O3S/c1-14-9-16(15(2)32(14)19-6-4-5-17(24)10-19)12-29-30-22(33)13-31(36(3,34)35)18-7-8-21(25)20(11-18)23(26,27)28/h4-12H,13H2,1-3H3,(H,30,33)
InChIKeyRILIMYPLVPJEQQ-UHFFFAOYSA-N
MW605.86 g/mol
LogP5.45
Rot. Bonds7

About N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 4315778) has the molecular formula C23H21BrClF3N4O3S and a molecular weight of 605.86 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID4315778
Molecular FormulaC23H21BrClF3N4O3S
Molecular Weight605.86 g/mol
Exact Mass604.02
IUPAC NameN-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1cc(C=NNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C23H21BrClF3N4O3S/c1-14-9-16(15(2)32(14)19-6-4-5-17(24)10-19)12-29-30-22(33)13-31(36(3,34)35)18-7-8-21(25)20(11-18)23(26,27)28/h4-12H,13H2,1-3H3,(H,30,33)
InChIKeyRILIMYPLVPJEQQ-UHFFFAOYSA-N
XLogP5.45
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 6256044
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059487
2-(3-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 6876865
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 99655034
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126033897
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126134745
2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126191783
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060064
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034926
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94831359
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 92649442
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98082436

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 4315778) is N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1cc(C=NNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is RILIMYPLVPJEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClF3N4O3S/c1-14-9-16(15(2)32(14)19-6-4-5-17(24)10-19)12-29-30-22(33)13-31(36(3,34)35)18-7-8-21(25)20(11-18)23(26,27)28/h4-12H,13H2,1-3H3,(H,30,33).
What are the key properties of N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 605.86 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 4315778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).