N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide

C13H18ClN3O5S4 — CID 59654456

IUPACN-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)c1scc(NS(=O)(=O)Nc2ccsc2Cl)c1O
InChIInChI=1S/C13H18ClN3O5S4/c1-13(2,3)17(4)25(19,20)12-10(18)9(7-24-12)16-26(21,22)15-8-5-6-23-11(8)14/h5-7,15-16,18H,1-4H3
InChIKeyBKSFAAOYARUTBS-UHFFFAOYSA-N
MW460.02 g/mol
LogP3.36
Rot. Bonds6

About N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide

N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 59654456) has the molecular formula C13H18ClN3O5S4 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide
PubChem CID59654456
Molecular FormulaC13H18ClN3O5S4
Molecular Weight460.02 g/mol
Exact Mass458.98
IUPAC NameN-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)c1scc(NS(=O)(=O)Nc2ccsc2Cl)c1O
InChIInChI=1S/C13H18ClN3O5S4/c1-13(2,3)17(4)25(19,20)12-10(18)9(7-24-12)16-26(21,22)15-8-5-6-23-11(8)14/h5-7,15-16,18H,1-4H3
InChIKeyBKSFAAOYARUTBS-UHFFFAOYSA-N
XLogP3.36
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 59654456) is N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide is CN(C(C)(C)C)S(=O)(=O)c1scc(NS(=O)(=O)Nc2ccsc2Cl)c1O.
What is the InChIKey of N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide?
The InChIKey is BKSFAAOYARUTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O5S4/c1-13(2,3)17(4)25(19,20)12-10(18)9(7-24-12)16-26(21,22)15-8-5-6-23-11(8)14/h5-7,15-16,18H,1-4H3.
What are the key properties of N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide?
N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 460.02 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2-chlorothiophen-3-yl)sulfamoylamino]-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59654456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).