4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

C21H27N3O5S3 — CID 6236347

IUPAC4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H27N3O5S3/c1-30-15-12-20(24-31(26,27)16-13-17-5-3-2-4-6-17)21(25)23-14-11-18-7-9-19(10-8-18)32(22,28)29/h2-10,13,16,20,24H,11-12,14-15H2,1H3,(H,23,25)(H2,22,28,29)/b16-13+
InChIKeyDAJZSKBFDDHDQJ-DTQAZKPQSA-N
MW497.66 g/mol
LogP1.70
Rot. Bonds12

About 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 6236347) has the molecular formula C21H27N3O5S3 and a molecular weight of 497.66 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID6236347
Molecular FormulaC21H27N3O5S3
Molecular Weight497.66 g/mol
Exact Mass497.11
IUPAC Name4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H27N3O5S3/c1-30-15-12-20(24-31(26,27)16-13-17-5-3-2-4-6-17)21(25)23-14-11-18-7-9-19(10-8-18)32(22,28)29/h2-10,13,16,20,24H,11-12,14-15H2,1H3,(H,23,25)(H2,22,28,29)/b16-13+
InChIKeyDAJZSKBFDDHDQJ-DTQAZKPQSA-N
XLogP1.70
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 670778
Sulfonamide deriv., 7c
CID 3433937
2-Amino-N-[2-(4-sulfamoyl-phenyl)-ethyl]-acetamide
CID 10848746
N-[2-(4-sulfamoylphenyl)ethyl]-3-[(2-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}ethyl)disulfanyl]propanamide
CID 16082757
N-[2-(4-sulfamoylphenyl)ethyl]-3-sulfanylpropanamide
CID 23645368
(S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)pentanamide
CID 23643986
tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 36254880
(S)-2-[(Biphenyl-4-sulfonyl)-isobutyl-amino]-N-hydroxy-4-methylsulfanyl-butyramide
CID 44291532
(R)-4-acetamido-2-(biphenyl-4-ylsulfonamido)-N-hydroxybutanamide
CID 45380190
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168274001
N-cyclohexyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1210859
3-{4-[(isobutylamino)sulfonyl]phenyl}-N-(2-phenylethyl)propanamide
CID 1289346

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (CID 6236347) is 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is DAJZSKBFDDHDQJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H27N3O5S3/c1-30-15-12-20(24-31(26,27)16-13-17-5-3-2-4-6-17)21(25)23-14-11-18-7-9-19(10-8-18)32(22,28)29/h2-10,13,16,20,24H,11-12,14-15H2,1H3,(H,23,25)(H2,22,28,29)/b16-13+.
What are the key properties of 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 497.66 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 6236347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).