3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide

C29H31N5O4S — CID 168913532

IUPAC3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(C(=O)NC3CCOCC3)c2)C2=Nc3ccccc3C2)c1
InChIInChI=1S/C29H31N5O4S/c30-28(31)21-7-3-5-19(15-21)16-27(26-18-20-6-1-2-10-25(20)33-26)34-39(36,37)24-9-4-8-22(17-24)29(35)32-23-11-13-38-14-12-23/h1-10,15,17,23,27,34H,11-14,16,18H2,(H3,30,31)(H,32,35)/t27-/m0/s1
InChIKeyGLCVJXPULVFZTJ-MHZLTWQESA-N
MW545.67 g/mol
LogP3.10
Rot. Bonds9

About 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide

3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide (PubChem CID 168913532) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide
PubChem CID168913532
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Name3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(C(=O)NC3CCOCC3)c2)C2=Nc3ccccc3C2)c1
InChIInChI=1S/C29H31N5O4S/c30-28(31)21-7-3-5-19(15-21)16-27(26-18-20-6-1-2-10-25(20)33-26)34-39(36,37)24-9-4-8-22(17-24)29(35)32-23-11-13-38-14-12-23/h1-10,15,17,23,27,34H,11-14,16,18H2,(H3,30,31)(H,32,35)/t27-/m0/s1
InChIKeyGLCVJXPULVFZTJ-MHZLTWQESA-N
XLogP3.10
TPSA146.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
3-(chloromethyl)-N-(oxan-4-yl)benzamide
CID 43610029
3-(oxan-4-ylmethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide
CID 77097621
N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane
CID 168913526
3-[(2R)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 130388776
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 80712621
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 44573378
N-cyclobutyl-3-[[(3R)-oxan-3-yl]methylsulfamoyl]benzamide
CID 97192873
N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide
CID 168913307

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide?
The IUPAC name of 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide (CID 168913532) is 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(C(=O)NC3CCOCC3)c2)C2=Nc3ccccc3C2)c1.
What is the InChIKey of 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide?
The InChIKey is GLCVJXPULVFZTJ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31N5O4S/c30-28(31)21-7-3-5-19(15-21)16-27(26-18-20-6-1-2-10-25(20)33-26)34-39(36,37)24-9-4-8-22(17-24)29(35)32-23-11-13-38-14-12-23/h1-10,15,17,23,27,34H,11-14,16,18H2,(H3,30,31)(H,32,35)/t27-/m0/s1.
What are the key properties of 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide?
3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide has a molecular weight of 545.67 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2-(3-carbamimidoylphenyl)-1-(3H-indol-2-yl)ethyl]sulfamoyl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 168913532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).