[5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate

C26H26N2O5S2 — CID 10128406

IUPAC[5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c(S(=O)(=O)NCc4ccc(N(C)C)cc4)cccc23)cc1
InChIInChI=1S/C26H26N2O5S2/c1-19-10-16-22(17-11-19)35(31,32)33-25-8-4-7-24-23(25)6-5-9-26(24)34(29,30)27-18-20-12-14-21(15-13-20)28(2)3/h4-17,27H,18H2,1-3H3
InChIKeyVVAMJWQCRKYYTE-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.46
Rot. Bonds8

About [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate

[5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate (PubChem CID 10128406) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
PubChem CID10128406
Molecular FormulaC26H26N2O5S2
Molecular Weight510.64 g/mol
Exact Mass510.13
IUPAC Name[5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c(S(=O)(=O)NCc4ccc(N(C)C)cc4)cccc23)cc1
InChIInChI=1S/C26H26N2O5S2/c1-19-10-16-22(17-11-19)35(31,32)33-25-8-4-7-24-23(25)6-5-9-26(24)34(29,30)27-18-20-12-14-21(15-13-20)28(2)3/h4-17,27H,18H2,1-3H3
InChIKeyVVAMJWQCRKYYTE-UHFFFAOYSA-N
XLogP4.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10311269
N-[[4-(dimethylamino)phenyl]methyl]naphthalene-1-sulfonamide
CID 3709466
5-amino-N-[(4-methylphenyl)methyl]naphthalene-1-sulfonamide;hydrochloride
CID 69048090
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
CID 9031818
N-benzylnaphthalene-1-sulfonamide
CID 3844256
2-[5-(benzylsulfamoyl)naphthalen-1-yl]oxyacetic acid
CID 19694547
tetrapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 58596792
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide
CID 89009287
5-(dimethylamino)-N-[3-[3-[(4-methylphenyl)sulfonylamino]propylamino]propyl]naphthalene-1-sulfonamide
CID 11555407
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate (CID 10128406) is [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc3c(S(=O)(=O)NCc4ccc(N(C)C)cc4)cccc23)cc1.
What is the InChIKey of [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is VVAMJWQCRKYYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-19-10-16-22(17-11-19)35(31,32)33-25-8-4-7-24-23(25)6-5-9-26(24)34(29,30)27-18-20-12-14-21(15-13-20)28(2)3/h4-17,27H,18H2,1-3H3.
What are the key properties of [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate?
[5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 510.64 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10128406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).