N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide

C20H26IN3O4S — CID 69197436

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide
SMILESCOc1cc(OC)c(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C20H26IN3O4S/c1-13-11-24(12-14(2)22-13)18-9-17(19(27-3)10-20(18)28-4)23-29(25,26)16-7-5-15(21)6-8-16/h5-10,13-14,22-23H,11-12H2,1-4H3/t13-,14+
InChIKeyXAYBUAKEVSSEBO-OKILXGFUSA-N
MW531.42 g/mol
LogP3.30
Rot. Bonds6

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide (PubChem CID 69197436) has the molecular formula C20H26IN3O4S and a molecular weight of 531.42 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide
PubChem CID69197436
Molecular FormulaC20H26IN3O4S
Molecular Weight531.42 g/mol
Exact Mass531.07
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide
SMILESCOc1cc(OC)c(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C20H26IN3O4S/c1-13-11-24(12-14(2)22-13)18-9-17(19(27-3)10-20(18)28-4)23-29(25,26)16-7-5-15(21)6-8-16/h5-10,13-14,22-23H,11-12H2,1-4H3/t13-,14+
InChIKeyXAYBUAKEVSSEBO-OKILXGFUSA-N
XLogP3.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-4-methoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
CID 69198105
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide
CID 142687146
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
CID 59007060
4-(3,5-difluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69197431
4-(3-chloro-4-fluorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
CID 69194576
4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
CID 11669948
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-methyl-4-thiophen-3-ylbenzenesulfonamide
CID 69197149
4-(2,3-dihydrothiophen-2-yl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 163735634
4-(3-chloro-4-fluorophenyl)-N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]benzenesulfonamide
CID 69196583
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]naphthalene-1-sulfonamide
CID 69195231
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-methyl-4-(5-methylthiophen-2-yl)benzenesulfonamide
CID 69195885
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide (CID 69197436) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide is COc1cc(OC)c(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide?
The InChIKey is XAYBUAKEVSSEBO-OKILXGFUSA-N. The full InChI is InChI=1S/C20H26IN3O4S/c1-13-11-24(12-14(2)22-13)18-9-17(19(27-3)10-20(18)28-4)23-29(25,26)16-7-5-15(21)6-8-16/h5-10,13-14,22-23H,11-12H2,1-4H3/t13-,14+.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide has a molecular weight of 531.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide is sourced from PubChem (CID 69197436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).