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

C16H14N5O3S3+ — CID 137126428

IUPACN-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide
SMILESC[n+]1nncn1Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIInChI=1S/C16H13N5O3S3/c1-20-19-17-10-21(20)26-14-9-13(11-5-2-3-6-12(11)16(14)22)18-27(23,24)15-7-4-8-25-15/h2-10,19H,1H3/p+1
InChIKeyMMIHJZIEILVOAP-UHFFFAOYSA-O
MW420.52 g/mol
LogP2.38
Rot. Bonds5

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

N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide (PubChem CID 137126428) has the molecular formula C16H14N5O3S3+ and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide
PubChem CID137126428
Molecular FormulaC16H14N5O3S3+
Molecular Weight420.52 g/mol
Exact Mass420.03
IUPAC NameN-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide
SMILESC[n+]1nncn1Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIInChI=1S/C16H13N5O3S3/c1-20-19-17-10-21(20)26-14-9-13(11-5-2-3-6-12(11)16(14)22)18-27(23,24)15-7-4-8-25-15/h2-10,19H,1H3/p+1
InChIKeyMMIHJZIEILVOAP-UHFFFAOYSA-O
XLogP2.38
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)thiophene-2-sulfonamide
CID 46908186
3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide
CID 91363626
N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide
CID 44609144
N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide
CID 90231674
2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 143924227
4-bromo-N-(3-butylsulfanyl-4-hydroxynaphthalen-1-yl)benzenesulfonamide;4-bromo-N-[4-hydroxy-3-(2-oxopropylsulfanyl)naphthalen-1-yl]benzenesulfonamide;4-bromo-N-(4-hydroxy-3-pentylnaphthalen-1-yl)benzenesulfonamide;4-bromo-N-(4-hydroxy-3-propylsulfanylnaphthalen-1-yl)benzenesulfonamide;N-[4-hydroxy-3-(3-oxobutyl)naphthalen-1-yl]thiophene-2-sulfonamide
CID 159032204
N-(3-bromo-2-hydroxyphenyl)thiophene-2-sulfonamide
CID 81497250
N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide
CID 25037398
N-(2-methoxy-3,5-dimethylphenyl)thiophene-2-sulfonamide
CID 110777538
N-[2-(ethylaminomethyl)phenyl]thiophene-2-sulfonamide
CID 43606461
N-(5-tert-butyl-2-hydroxyphenyl)thiophene-2-sulfonamide
CID 43398038
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
CID 7720329

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide (CID 137126428) is N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide is C[n+]1nncn1Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O.
What is the InChIKey of N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide?
The InChIKey is MMIHJZIEILVOAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13N5O3S3/c1-20-19-17-10-21(20)26-14-9-13(11-5-2-3-6-12(11)16(14)22)18-27(23,24)15-7-4-8-25-15/h2-10,19H,1H3/p+1.
What are the key properties of N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide?
N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide has a molecular weight of 420.52 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 137126428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).