N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide

C20H21N5O5S2 — CID 16962930

IUPACN-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
SMILESCN(c1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H21N5O5S2/c1-24(32(2,29)30)15-9-7-14(8-10-15)17-13-31-20(22-17)23-19(26)11-12-21-16-5-3-4-6-18(16)25(27)28/h3-10,13,21H,11-12H2,1-2H3,(H,22,23,26)
InChIKeyXNICEPNHEYUWQP-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.55
Rot. Bonds9

About N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide

N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide (PubChem CID 16962930) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
PubChem CID16962930
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC NameN-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
SMILESCN(c1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H21N5O5S2/c1-24(32(2,29)30)15-9-7-14(8-10-15)17-13-31-20(22-17)23-19(26)11-12-21-16-5-3-4-6-18(16)25(27)28/h3-10,13,21H,11-12H2,1-2H3,(H,22,23,26)
InChIKeyXNICEPNHEYUWQP-UHFFFAOYSA-N
XLogP3.55
TPSA134.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]butanamide
CID 17412659
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962942
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962407
3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 47044436
N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42887046
N-[4-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-N-methylmethanesulfonamide
CID 9343584
3-(benzenesulfonyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 41235089
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
CID 84560881
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 4848684
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962834
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231
2-bromo-N-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 10450021

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide (CID 16962930) is N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide is CN(c1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
The InChIKey is XNICEPNHEYUWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-24(32(2,29)30)15-9-7-14(8-10-15)17-13-31-20(22-17)23-19(26)11-12-21-16-5-3-4-6-18(16)25(27)28/h3-10,13,21H,11-12H2,1-2H3,(H,22,23,26).
What are the key properties of N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide?
N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide has a molecular weight of 475.55 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).