N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide

C25H34INO4S — CID 124807804

IUPACN-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
SMILESCOc1cc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(C)cc2)cc(I)c1OC(C)C
InChIInChI=1S/C25H34INO4S/c1-17(2)31-25-22(26)14-20(15-24(25)30-5)16-27(23-9-7-6-8-19(23)4)32(28,29)21-12-10-18(3)11-13-21/h10-15,17,19,23H,6-9,16H2,1-5H3/t19-,23+/m1/s1
InChIKeyJJFNLEPOKNJVOU-XXBNENTESA-N
MW571.52 g/mol
LogP6.17
Rot. Bonds8

About N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide

N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide (PubChem CID 124807804) has the molecular formula C25H34INO4S and a molecular weight of 571.52 g/mol. Its IUPAC name is N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
PubChem CID124807804
Molecular FormulaC25H34INO4S
Molecular Weight571.52 g/mol
Exact Mass571.13
IUPAC NameN-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
SMILESCOc1cc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(C)cc2)cc(I)c1OC(C)C
InChIInChI=1S/C25H34INO4S/c1-17(2)31-25-22(26)14-20(15-24(25)30-5)16-27(23-9-7-6-8-19(23)4)32(28,29)21-12-10-18(3)11-13-21/h10-15,17,19,23H,6-9,16H2,1-5H3/t19-,23+/m1/s1
InChIKeyJJFNLEPOKNJVOU-XXBNENTESA-N
XLogP6.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium
CID 2236098
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethyl-4-N-[(1R,2S)-2-methylcyclohexyl]benzene-1,4-disulfonamide
CID 40629286
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 10983024
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methanol
CID 45371684
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 39636565
4-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-(2-methylcyclohexyl)benzenesulfonamide
CID 87374442
cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
CID 70098521
1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 98112564
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 4025829
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(2,6-dimethoxyphenyl)methyl]acetamide
CID 100790062
2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043863

Frequently Asked Questions

What is the IUPAC name of N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide?
The IUPAC name of N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide (CID 124807804) is N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide?
The canonical SMILES for N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide is COc1cc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(C)cc2)cc(I)c1OC(C)C.
What is the InChIKey of N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide?
The InChIKey is JJFNLEPOKNJVOU-XXBNENTESA-N. The full InChI is InChI=1S/C25H34INO4S/c1-17(2)31-25-22(26)14-20(15-24(25)30-5)16-27(23-9-7-6-8-19(23)4)32(28,29)21-12-10-18(3)11-13-21/h10-15,17,19,23H,6-9,16H2,1-5H3/t19-,23+/m1/s1.
What are the key properties of N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide?
N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide has a molecular weight of 571.52 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 124807804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).