N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide

C21H27N3O4S2 — CID 35506386

IUPACN,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CSCc2cccc(C)c2)c1
InChIInChI=1S/C21H27N3O4S2/c1-4-24(5-2)30(27,28)19-11-7-10-18(13-19)21(26)23-22-20(25)15-29-14-17-9-6-8-16(3)12-17/h6-13H,4-5,14-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyLGOKBBCSAHQQEV-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.72
Rot. Bonds9

About N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide

N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 35506386) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide
PubChem CID35506386
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CSCc2cccc(C)c2)c1
InChIInChI=1S/C21H27N3O4S2/c1-4-24(5-2)30(27,28)19-11-7-10-18(13-19)21(26)23-22-20(25)15-29-14-17-9-6-8-16(3)12-17/h6-13H,4-5,14-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyLGOKBBCSAHQQEV-UHFFFAOYSA-N
XLogP2.72
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654520
N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
N,N-diethyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 46651853
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 26252162
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
CID 78816216
3-[[(2-cyclopentylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2712357
N,N-diethyl-3-[[(3-phenylmethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26654618
N,N-diethyl-3-[[[2-(2-fluorophenyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 34523393
1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 2211712
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 9475924

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide (CID 35506386) is N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)CSCc2cccc(C)c2)c1.
What is the InChIKey of N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is LGOKBBCSAHQQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-4-24(5-2)30(27,28)19-11-7-10-18(13-19)21(26)23-22-20(25)15-29-14-17-9-6-8-16(3)12-17/h6-13H,4-5,14-15H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide?
N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 449.60 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 35506386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).