N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide

C20H21N3O5S3 — CID 2507621

IUPACN,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNS(=O)(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C20H21N3O5S3/c1-15-5-11-18(12-6-15)31(27,28)23(2)14-16-7-9-17(10-8-16)20(24)21-22-30(25,26)19-4-3-13-29-19/h3-13,22H,14H2,1-2H3,(H,21,24)
InChIKeyREVNBDGUEMBBHX-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.50
Rot. Bonds8

About N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide

N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide (PubChem CID 2507621) has the molecular formula C20H21N3O5S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
PubChem CID2507621
Molecular FormulaC20H21N3O5S3
Molecular Weight479.61 g/mol
Exact Mass479.06
IUPAC NameN,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNS(=O)(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C20H21N3O5S3/c1-15-5-11-18(12-6-15)31(27,28)23(2)14-16-7-9-17(10-8-16)20(24)21-22-30(25,26)19-4-3-13-29-19/h3-13,22H,14H2,1-2H3,(H,21,24)
InChIKeyREVNBDGUEMBBHX-UHFFFAOYSA-N
XLogP2.50
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(furan-2-carbonylamino)carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 25499935
N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 2379105
N,4-dimethyl-N-[[4-[(pyridine-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 4790073
4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
CID 60750528
N-[[4-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 4799361
4-chloro-N'-thiophen-2-ylsulfonylbenzohydrazide
CID 8500420
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(1-phenylethyl)benzamide
CID 132666915
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]benzamide
CID 6088841
N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 5039387
N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 2094353
N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2432161

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide (CID 2507621) is N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNS(=O)(=O)c3cccs3)cc2)cc1.
What is the InChIKey of N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is REVNBDGUEMBBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S3/c1-15-5-11-18(12-6-15)31(27,28)23(2)14-16-7-9-17(10-8-16)20(24)21-22-30(25,26)19-4-3-13-29-19/h3-13,22H,14H2,1-2H3,(H,21,24).
What are the key properties of N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide?
N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 479.61 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 2507621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).