2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide

C26H34BrN3O3S — CID 124542684

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NN=C1CCCCCCCCCCC1
InChIInChI=1S/C26H34BrN3O3S/c27-22-14-13-17-24(20-22)30(34(32,33)25-18-11-8-12-19-25)21-26(31)29-28-23-15-9-6-4-2-1-3-5-7-10-16-23/h8,11-14,17-20H,1-7,9-10,15-16,21H2,(H,29,31)
InChIKeyIEIBYPJUYURLCP-UHFFFAOYSA-N
MW548.55 g/mol
LogP6.42
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide (PubChem CID 124542684) has the molecular formula C26H34BrN3O3S and a molecular weight of 548.55 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide
PubChem CID124542684
Molecular FormulaC26H34BrN3O3S
Molecular Weight548.55 g/mol
Exact Mass547.15
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NN=C1CCCCCCCCCCC1
InChIInChI=1S/C26H34BrN3O3S/c27-22-14-13-17-24(20-22)30(34(32,33)25-18-11-8-12-19-25)21-26(31)29-28-23-15-9-6-4-2-1-3-5-7-10-16-23/h8,11-14,17-20H,1-7,9-10,15-16,21H2,(H,29,31)
InChIKeyIEIBYPJUYURLCP-UHFFFAOYSA-N
XLogP6.42
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(N-(4-chlorophenyl)sulfonylanilino)-N-(cyclododecylideneamino)acetamide
CID 126034636
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(cyclopentylideneamino)acetamide
CID 126139179
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide
CID 1320768
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(cycloheptylideneamino)acetamide
CID 1370011
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclooctylideneamino)acetamide
CID 1041908
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(cyclooctylideneamino)acetamide
CID 126118023
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 98049528
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
CID 2858984
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(cyclohexylideneamino)acetamide
CID 3838083
2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 7308169
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(cyclododecylideneamino)acetamide
CID 4252454
2-[benzenesulfonyl(benzyl)amino]-N-(cyclohexylideneamino)acetamide
CID 1100941

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide (CID 124542684) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NN=C1CCCCCCCCCCC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide?
The InChIKey is IEIBYPJUYURLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O3S/c27-22-14-13-17-24(20-22)30(34(32,33)25-18-11-8-12-19-25)21-26(31)29-28-23-15-9-6-4-2-1-3-5-7-10-16-23/h8,11-14,17-20H,1-7,9-10,15-16,21H2,(H,29,31).
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide has a molecular weight of 548.55 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide is sourced from PubChem (CID 124542684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).