N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide

C21H22N4O5S2 — CID 24887264

IUPACN-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(N(C)CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C21H22N4O5S2/c1-15-6-3-4-7-18(15)20(26)19-14-22-21(31-19)24(2)13-5-12-23-32(29,30)17-10-8-16(9-11-17)25(27)28/h3-4,6-11,14,23H,5,12-13H2,1-2H3
InChIKeyYEXQFUCXPIQBFB-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.40
Rot. Bonds10

About N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide

N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide (PubChem CID 24887264) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide
PubChem CID24887264
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC NameN-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(N(C)CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C21H22N4O5S2/c1-15-6-3-4-7-18(15)20(26)19-14-22-21(31-19)24(2)13-5-12-23-32(29,30)17-10-8-16(9-11-17)25(27)28/h3-4,6-11,14,23H,5,12-13H2,1-2H3
InChIKeyYEXQFUCXPIQBFB-UHFFFAOYSA-N
XLogP3.40
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 24887011
N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide
CID 90709866
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155521624
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442586
5-fluoro-2-methyl-N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]benzenesulfonamide
CID 23442503
4-fluoro-N-[3-[[5-(4-methylpyridine-3-carbonyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
CID 23442746
N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
CID 22207264
4-chloro-N-[[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]benzenesulfonamide
CID 11397873
[2-(ethylamino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone
CID 174379386
[2-(3-aminopropylamino)-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
CID 23442548

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide (CID 24887264) is N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide is Cc1ccccc1C(=O)c1cnc(N(C)CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide?
The InChIKey is YEXQFUCXPIQBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-15-6-3-4-7-18(15)20(26)19-14-22-21(31-19)24(2)13-5-12-23-32(29,30)17-10-8-16(9-11-17)25(27)28/h3-4,6-11,14,23H,5,12-13H2,1-2H3.
What are the key properties of N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide?
N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide has a molecular weight of 474.56 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 24887264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).