[4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium

C28H32N3O4S+ — CID 163717520

IUPAC[4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(S(=O)(=O)N(CCc2cn(CC(=O)O)c3ccccc23)Cc2ccccc2)cc1
InChIInChI=1S/C28H31N3O4S/c1-31(2,3)24-13-15-25(16-14-24)36(34,35)30(19-22-9-5-4-6-10-22)18-17-23-20-29(21-28(32)33)27-12-8-7-11-26(23)27/h4-16,20H,17-19,21H2,1-3H3/p+1
InChIKeyKOQXOFQSYBFIKP-UHFFFAOYSA-O
MW506.65 g/mol
LogP4.36
Rot. Bonds10

About [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium

[4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium (PubChem CID 163717520) has the molecular formula C28H32N3O4S+ and a molecular weight of 506.65 g/mol. Its IUPAC name is [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium
PubChem CID163717520
Molecular FormulaC28H32N3O4S+
Molecular Weight506.65 g/mol
Exact Mass506.21
IUPAC Name[4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(S(=O)(=O)N(CCc2cn(CC(=O)O)c3ccccc23)Cc2ccccc2)cc1
InChIInChI=1S/C28H31N3O4S/c1-31(2,3)24-13-15-25(16-14-24)36(34,35)30(19-22-9-5-4-6-10-22)18-17-23-20-29(21-28(32)33)27-12-8-7-11-26(23)27/h4-16,20H,17-19,21H2,1-3H3/p+1
InChIKeyKOQXOFQSYBFIKP-UHFFFAOYSA-O
XLogP4.36
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 163565640
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]acetic acid
CID 113224421
N-[2-(1-benzylindol-3-yl)ethyl]-N-[(E)-1,2-dichloroethenyl]-4-methylbenzenesulfonamide
CID 154585991
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
CID 46736509
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
tert-butyl 3-[2-[azidosulfonyl(benzyl)amino]ethyl]indole-1-carboxylate
CID 162406572
2-[3-[2-[(2-amino-4-benzylphenyl)sulfamoyl]ethyl]indol-1-yl]acetic acid
CID 170652551

Frequently Asked Questions

What is the IUPAC name of [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium (CID 163717520) is [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium is C[N+](C)(C)c1ccc(S(=O)(=O)N(CCc2cn(CC(=O)O)c3ccccc23)Cc2ccccc2)cc1.
What is the InChIKey of [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium?
The InChIKey is KOQXOFQSYBFIKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O4S/c1-31(2,3)24-13-15-25(16-14-24)36(34,35)30(19-22-9-5-4-6-10-22)18-17-23-20-29(21-28(32)33)27-12-8-7-11-26(23)27/h4-16,20H,17-19,21H2,1-3H3/p+1.
What are the key properties of [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium?
[4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium has a molecular weight of 506.65 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzyl-[2-[1-(carboxymethyl)indol-3-yl]ethyl]sulfamoyl]phenyl]-trimethylazanium is sourced from PubChem (CID 163717520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).