(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide

C18H23N3O5S3 — CID 26709302

IUPAC(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H23N3O5S3/c1-27-12-11-17(21-29(25,26)16-5-3-2-4-6-16)18(22)20-13-14-7-9-15(10-8-14)28(19,23)24/h2-10,17,21H,11-13H2,1H3,(H,20,22)(H2,19,23,24)/t17-/m0/s1
InChIKeyFAYCRQUBEQZGJG-KRWDZBQOSA-N
MW457.60 g/mol
LogP1.05
Rot. Bonds10

About (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide

(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide (PubChem CID 26709302) has the molecular formula C18H23N3O5S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
PubChem CID26709302
Molecular FormulaC18H23N3O5S3
Molecular Weight457.60 g/mol
Exact Mass457.08
IUPAC Name(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H23N3O5S3/c1-27-12-11-17(21-29(25,26)16-5-3-2-4-6-16)18(22)20-13-14-7-9-15(10-8-14)28(19,23)24/h2-10,17,21H,11-13H2,1H3,(H,20,22)(H2,19,23,24)/t17-/m0/s1
InChIKeyFAYCRQUBEQZGJG-KRWDZBQOSA-N
XLogP1.05
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
CID 55679141
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
N-methyl-4-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]-N-propan-2-ylbenzamide
CID 55618959
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
(2S)-2-(benzenesulfonamido)-N-benzyl-4-methylsulfonylbutanamide
CID 9041162
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 28561823
2-[(4-chlorophenyl)sulfonylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 24575316
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55957642
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
2-(benzenesulfonamido)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 55343823
methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
CID 663930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide (CID 26709302) is (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide is CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The InChIKey is FAYCRQUBEQZGJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O5S3/c1-27-12-11-17(21-29(25,26)16-5-3-2-4-6-16)18(22)20-13-14-7-9-15(10-8-14)28(19,23)24/h2-10,17,21H,11-13H2,1H3,(H,20,22)(H2,19,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide has a molecular weight of 457.60 g/mol, XLogP of 1.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide is sourced from PubChem (CID 26709302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).