4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide

C17H18ClF2IN4O2S — CID 11295705

IUPAC4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide
SMILESNC1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C17H18ClF2IN4O2S/c18-12-9-10(21)1-3-14(12)23-17-15(4-2-13(19)16(17)20)24-28(26,27)25-7-5-11(22)6-8-25/h1-4,9,11,23-24H,5-8,22H2
InChIKeyDWGMUINJRYSGQB-UHFFFAOYSA-N
MW542.78 g/mol
LogP4.05
Rot. Bonds5

About 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide

4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide (PubChem CID 11295705) has the molecular formula C17H18ClF2IN4O2S and a molecular weight of 542.78 g/mol. Its IUPAC name is 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide
PubChem CID11295705
Molecular FormulaC17H18ClF2IN4O2S
Molecular Weight542.78 g/mol
Exact Mass541.99
IUPAC Name4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide
SMILESNC1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C17H18ClF2IN4O2S/c18-12-9-10(21)1-3-14(12)23-17-15(4-2-13(19)16(17)20)24-28(26,27)25-7-5-11(22)6-8-25/h1-4,9,11,23-24H,5-8,22H2
InChIKeyDWGMUINJRYSGQB-UHFFFAOYSA-N
XLogP4.05
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.78
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide?
The IUPAC name of 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide (CID 11295705) is 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide.
What is the SMILES notation for 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide?
The canonical SMILES for 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide is NC1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2Cl)CC1.
What is the InChIKey of 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide?
The InChIKey is DWGMUINJRYSGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2IN4O2S/c18-12-9-10(21)1-3-14(12)23-17-15(4-2-13(19)16(17)20)24-28(26,27)25-7-5-11(22)6-8-25/h1-4,9,11,23-24H,5-8,22H2.
What are the key properties of 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide?
4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide has a molecular weight of 542.78 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 11295705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).