N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide

C16H13N5O3S3 — CID 135895396

IUPACN-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide
SMILESCn1nnnc1Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIInChI=1S/C16H13N5O3S3/c1-21-16(17-19-20-21)26-13-9-12(10-5-2-3-6-11(10)15(13)22)18-27(23,24)14-7-4-8-25-14/h2-9,18,22H,1H3
InChIKeyVPBYZPLODGCQSJ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.08
Rot. Bonds5

About N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide

N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide (PubChem CID 135895396) has the molecular formula C16H13N5O3S3 and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide
PubChem CID135895396
Molecular FormulaC16H13N5O3S3
Molecular Weight419.51 g/mol
Exact Mass419.02
IUPAC NameN-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide
SMILESCn1nnnc1Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIInChI=1S/C16H13N5O3S3/c1-21-16(17-19-20-21)26-13-9-12(10-5-2-3-6-11(10)15(13)22)18-27(23,24)14-7-4-8-25-14/h2-9,18,22H,1H3
InChIKeyVPBYZPLODGCQSJ-UHFFFAOYSA-N
XLogP3.08
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide (CID 135895396) is N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide is Cn1nnnc1Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O.
What is the InChIKey of N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide?
The InChIKey is VPBYZPLODGCQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S3/c1-21-16(17-19-20-21)26-13-9-12(10-5-2-3-6-11(10)15(13)22)18-27(23,24)14-7-4-8-25-14/h2-9,18,22H,1H3.
What are the key properties of N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide?
N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide has a molecular weight of 419.51 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(1-methyltetrazol-5-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 135895396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).