N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide

C21H28N4O6S2 — CID 24536143

IUPACN,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C(C)C)cc1
InChIInChI=1S/C21H28N4O6S2/c1-14(2)19(24-32(28,29)17-11-9-15(3)10-12-17)21(27)23-22-20(26)16-7-6-8-18(13-16)33(30,31)25(4)5/h6-14,19,24H,1-5H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeySPSPWCUXMOYLLD-IBGZPJMESA-N
MW496.61 g/mol
LogP1.01
Rot. Bonds8

About N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide

N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 24536143) has the molecular formula C21H28N4O6S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide
PubChem CID24536143
Molecular FormulaC21H28N4O6S2
Molecular Weight496.61 g/mol
Exact Mass496.15
IUPAC NameN,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C(C)C)cc1
InChIInChI=1S/C21H28N4O6S2/c1-14(2)19(24-32(28,29)17-11-9-15(3)10-12-17)21(27)23-22-20(26)16-7-6-8-18(13-16)33(30,31)25(4)5/h6-14,19,24H,1-5H3,(H,22,26)(H,23,27)/t19-/m0/s1
InChIKeySPSPWCUXMOYLLD-IBGZPJMESA-N
XLogP1.01
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylsulfamoyl)-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 8923186
N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55343497
3-[[(2-hydroxy-5-methylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 43016473
N,N-dimethyl-3-[[(5-methylthiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 17463497
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
3-chloro-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 9366029
N,N-dimethyl-3-[[(6-methyl-1H-indole-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55560204
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 55893509
3-(dimethylsulfamoyl)-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 4800647
3-(dimethylsulfamoyl)-N-(2-methylphenyl)benzamide
CID 2221549
1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
CID 9425452

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide (CID 24536143) is N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C(C)C)cc1.
What is the InChIKey of N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is SPSPWCUXMOYLLD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N4O6S2/c1-14(2)19(24-32(28,29)17-11-9-15(3)10-12-17)21(27)23-22-20(26)16-7-6-8-18(13-16)33(30,31)25(4)5/h6-14,19,24H,1-5H3,(H,22,26)(H,23,27)/t19-/m0/s1.
What are the key properties of N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide?
N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 496.61 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 24536143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).