N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

C29H29BrN4O3S — CID 126129169

IUPACN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N/N=C\c2cc(C)n(-c3cccc(Br)c3)c2C)cc1)S(C)(=O)=O
InChIInChI=1S/C29H29BrN4O3S/c1-20-8-5-6-9-24(20)19-33(38(4,36)37)27-14-12-23(13-15-27)29(35)32-31-18-25-16-21(2)34(22(25)3)28-11-7-10-26(30)17-28/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-
InChIKeyCAPTXVMFQGYCEU-MNBJERMJSA-N
MW593.55 g/mol
LogP5.90
Rot. Bonds8

About N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 126129169) has the molecular formula C29H29BrN4O3S and a molecular weight of 593.55 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID126129169
Molecular FormulaC29H29BrN4O3S
Molecular Weight593.55 g/mol
Exact Mass592.11
IUPAC NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N/N=C\c2cc(C)n(-c3cccc(Br)c3)c2C)cc1)S(C)(=O)=O
InChIInChI=1S/C29H29BrN4O3S/c1-20-8-5-6-9-24(20)19-33(38(4,36)37)27-14-12-23(13-15-27)29(35)32-31-18-25-16-21(2)34(22(25)3)28-11-7-10-26(30)17-28/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-
InChIKeyCAPTXVMFQGYCEU-MNBJERMJSA-N
XLogP5.90
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 55.90
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]-4-fluorobenzamide
CID 126192235
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 5498863
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 94837705
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137065243
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 126139418
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033361
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 94838026
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126117840
N-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 4315778
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 6256044

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 126129169) is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is Cc1ccccc1CN(c1ccc(C(=O)N/N=C\c2cc(C)n(-c3cccc(Br)c3)c2C)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is CAPTXVMFQGYCEU-MNBJERMJSA-N. The full InChI is InChI=1S/C29H29BrN4O3S/c1-20-8-5-6-9-24(20)19-33(38(4,36)37)27-14-12-23(13-15-27)29(35)32-31-18-25-16-21(2)34(22(25)3)28-11-7-10-26(30)17-28/h5-18H,19H2,1-4H3,(H,32,35)/b31-18-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 593.55 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 126129169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).