[4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate

C18H17NO6S2 — CID 39658253

IUPAC[4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(NS(C)(=O)=O)cc2)c2ccccc12
InChIInChI=1S/C18H17NO6S2/c1-24-17-11-12-18(16-6-4-3-5-15(16)17)27(22,23)25-14-9-7-13(8-10-14)19-26(2,20)21/h3-12,19H,1-2H3
InChIKeyBJIBNYKKJHWEIZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.99
Rot. Bonds6

About [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate

[4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate (PubChem CID 39658253) has the molecular formula C18H17NO6S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate
PubChem CID39658253
Molecular FormulaC18H17NO6S2
Molecular Weight407.47 g/mol
Exact Mass407.05
IUPAC Name[4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(NS(C)(=O)=O)cc2)c2ccccc12
InChIInChI=1S/C18H17NO6S2/c1-24-17-11-12-18(16-6-4-3-5-15(16)17)27(22,23)25-14-9-7-13(8-10-14)19-26(2,20)21/h3-12,19H,1-2H3
InChIKeyBJIBNYKKJHWEIZ-UHFFFAOYSA-N
XLogP2.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-methoxynaphthalene-1-sulfonamide
CID 51702411
(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate
CID 87569086
(4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate
CID 57062251
8-methoxy-N-(4-methoxyphenyl)quinoline-5-sulfonamide
CID 729403
N-(3-amino-4-methoxyphenyl)methanesulfonamide
CID 10560665
N-(3-acetyl-4-methoxyphenyl)methanesulfonamide
CID 18615187
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-(4-methoxynaphthalen-1-yl)-2-oxoacetamide
CID 16733917
(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate
CID 39845744
1-methoxy-4-[4-(4-methoxynaphthalen-1-yl)oxyphenoxy]naphthalene
CID 146547657
N-cyclopentyl-4-methoxynaphthalene-1-sulfonamide
CID 7314514

Frequently Asked Questions

What is the IUPAC name of [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate?
The IUPAC name of [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate (CID 39658253) is [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate.
What is the SMILES notation for [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate?
The canonical SMILES for [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate is COc1ccc(S(=O)(=O)Oc2ccc(NS(C)(=O)=O)cc2)c2ccccc12.
What is the InChIKey of [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate?
The InChIKey is BJIBNYKKJHWEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6S2/c1-24-17-11-12-18(16-6-4-3-5-15(16)17)27(22,23)25-14-9-7-13(8-10-14)19-26(2,20)21/h3-12,19H,1-2H3.
What are the key properties of [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate?
[4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate has a molecular weight of 407.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate is sourced from PubChem (CID 39658253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).