N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide

C20H18N2O5S2 — CID 155279845

IUPACN-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C(O)O)cc1S(=O)(=O)Nc1cc(C#N)ccc1-c1ccc(C)s1
InChIInChI=1S/C20H18N2O5S2/c1-12-3-8-18(28-12)15-6-4-13(11-21)9-16(15)22-29(25,26)19-10-14(20(23)24)5-7-17(19)27-2/h3-10,20,22-24H,1-2H3
InChIKeyAWPFXNZXSNUPIX-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.39
Rot. Bonds6

About N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide

N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide (PubChem CID 155279845) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide
PubChem CID155279845
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC NameN-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C(O)O)cc1S(=O)(=O)Nc1cc(C#N)ccc1-c1ccc(C)s1
InChIInChI=1S/C20H18N2O5S2/c1-12-3-8-18(28-12)15-6-4-13(11-21)9-16(15)22-29(25,26)19-10-14(20(23)24)5-7-17(19)27-2/h3-10,20,22-24H,1-2H3
InChIKeyAWPFXNZXSNUPIX-UHFFFAOYSA-N
XLogP3.39
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271358
methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
N-(4-cyanophenyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide
CID 110757601
N-(2-cyanophenyl)-2-methoxy-5-propan-2-ylbenzenesulfonamide
CID 110757600
5-cyano-N-(4-cyano-2-methoxyphenyl)thiophene-2-sulfonamide
CID 106266828
5-cyano-2-methoxy-N-pyridin-3-ylbenzenesulfonamide
CID 56684170
5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride
CID 134424202
5-bromo-N-(4-cyano-2-methoxyphenyl)thiophene-2-sulfonamide
CID 104840155
3-amino-4-(5-methylthiophen-2-yl)benzonitrile
CID 78965507
N-(5-bromo-2-methoxyphenyl)-5-methylthiophene-2-sulfonamide
CID 47310946
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate
CID 71879822

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide (CID 155279845) is N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide is COc1ccc(C(O)O)cc1S(=O)(=O)Nc1cc(C#N)ccc1-c1ccc(C)s1.
What is the InChIKey of N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide?
The InChIKey is AWPFXNZXSNUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c1-12-3-8-18(28-12)15-6-4-13(11-21)9-16(15)22-29(25,26)19-10-14(20(23)24)5-7-17(19)27-2/h3-10,20,22-24H,1-2H3.
What are the key properties of N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide?
N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide has a molecular weight of 430.51 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155279845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).