N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide

C17H14N2O4S2 — CID 135188134

IUPACN-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide
SMILESC#Cc1ccc(NS(=O)(=O)c2c[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C17H14N2O4S2/c1-3-12-4-6-13(7-5-12)19-25(22,23)17-11-18-16-10-14(24(2,20)21)8-9-15(16)17/h1,4-11,18-19H,2H3
InChIKeyUXGOSWZKLUTXRJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.35
Rot. Bonds4

About N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide

N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide (PubChem CID 135188134) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide
PubChem CID135188134
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC NameN-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide
SMILESC#Cc1ccc(NS(=O)(=O)c2c[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIInChI=1S/C17H14N2O4S2/c1-3-12-4-6-13(7-5-12)19-25(22,23)17-11-18-16-10-14(24(2,20)21)8-9-15(16)17/h1,4-11,18-19H,2H3
InChIKeyUXGOSWZKLUTXRJ-UHFFFAOYSA-N
XLogP2.35
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyanophenyl)-6-fluoro-1H-indole-3-sulfonamide
CID 135187095
6-methylsulfonyl-N-(2,4,6-trifluoro-1,3-benzodioxol-5-yl)-1H-indole-3-sulfonamide
CID 175359284
N-(4-ethynyl-2-fluorophenyl)-6-methoxy-1H-indole-3-sulfonamide
CID 135187062
N-(4-ethynylphenyl)-4-(methylamino)benzenesulfonamide
CID 174599338
N-[4-(aminomethyl)phenyl]-6-bromo-1H-indole-3-sulfonamide
CID 153279331
N-(4-ethynylphenyl)-4-methoxybenzenesulfonamide
CID 102481786
5-amino-N-(4-fluorophenyl)-1H-indole-3-sulfonamide
CID 64853032
N-[3-[(4-cyanophenyl)methylsulfonyl]-1H-indol-6-yl]methanesulfonamide
CID 71179158
6-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-1H-indole-3-sulfonamide
CID 176710664
6-chloro-N-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 135191770
5-nitro-N-[4-(trifluoromethyl)phenyl]-1H-indole-3-sulfonamide
CID 46273380
3-chloro-2-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532748

Frequently Asked Questions

What is the IUPAC name of N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide?
The IUPAC name of N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide (CID 135188134) is N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide.
What is the SMILES notation for N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide?
The canonical SMILES for N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide is C#Cc1ccc(NS(=O)(=O)c2c[nH]c3cc(S(C)(=O)=O)ccc23)cc1.
What is the InChIKey of N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide?
The InChIKey is UXGOSWZKLUTXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c1-3-12-4-6-13(7-5-12)19-25(22,23)17-11-18-16-10-14(24(2,20)21)8-9-15(16)17/h1,4-11,18-19H,2H3.
What are the key properties of N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide?
N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide has a molecular weight of 374.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethynylphenyl)-6-methylsulfonyl-1H-indole-3-sulfonamide is sourced from PubChem (CID 135188134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).