N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide

C27H26BrN3O5S2 — CID 83277277

IUPACN-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide
SMILESCOCCCN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)C1=O
InChIInChI=1S/C27H26BrN3O5S2/c1-18-7-13-23(14-8-18)38(34,35)30-21-5-3-6-22(17-21)37-25-24(29-20-11-9-19(28)10-12-20)26(32)31(27(25)33)15-4-16-36-2/h3,5-14,17,29-30H,4,15-16H2,1-2H3
InChIKeyKHGGTXFYGPSTIT-UHFFFAOYSA-N
MW616.56 g/mol
LogP5.38
Rot. Bonds11

About N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide

N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide (PubChem CID 83277277) has the molecular formula C27H26BrN3O5S2 and a molecular weight of 616.56 g/mol. Its IUPAC name is N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide
PubChem CID83277277
Molecular FormulaC27H26BrN3O5S2
Molecular Weight616.56 g/mol
Exact Mass615.05
IUPAC NameN-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide
SMILESCOCCCN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)C1=O
InChIInChI=1S/C27H26BrN3O5S2/c1-18-7-13-23(14-8-18)38(34,35)30-21-5-3-6-22(17-21)37-25-24(29-20-11-9-19(28)10-12-20)26(32)31(27(25)33)15-4-16-36-2/h3,5-14,17,29-30H,4,15-16H2,1-2H3
InChIKeyKHGGTXFYGPSTIT-UHFFFAOYSA-N
XLogP5.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide (CID 83277277) is N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide is COCCCN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)C1=O.
What is the InChIKey of N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is KHGGTXFYGPSTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O5S2/c1-18-7-13-23(14-8-18)38(34,35)30-21-5-3-6-22(17-21)37-25-24(29-20-11-9-19(28)10-12-20)26(32)31(27(25)33)15-4-16-36-2/h3,5-14,17,29-30H,4,15-16H2,1-2H3.
What are the key properties of N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide?
N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 616.56 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-bromoanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 83277277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).