2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide

C20H21N5O5S2 — CID 133202466

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(C)N(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H21N5O5S2/c1-12-5-8-15(9-6-12)19-22-23-20(31-19)21-18(26)14(3)24(32(4,29)30)17-11-16(25(27)28)10-7-13(17)2/h5-11,14H,1-4H3,(H,21,23,26)
InChIKeyASRKFMYKWMXPNV-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.52
Rot. Bonds7

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 133202466) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID133202466
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(C)N(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H21N5O5S2/c1-12-5-8-15(9-6-12)19-22-23-20(31-19)21-18(26)14(3)24(32(4,29)30)17-11-16(25(27)28)10-7-13(17)2/h5-11,14H,1-4H3,(H,21,23,26)
InChIKeyASRKFMYKWMXPNV-UHFFFAOYSA-N
XLogP3.52
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
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

(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100611309
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100769129
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125052525
(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100573245
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133203818
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 100750819
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 100742139
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100757607

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 133202466) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccc(-c2nnc(NC(=O)C(C)N(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)s2)cc1.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is ASRKFMYKWMXPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-12-5-8-15(9-6-12)19-22-23-20(31-19)21-18(26)14(3)24(32(4,29)30)17-11-16(25(27)28)10-7-13(17)2/h5-11,14H,1-4H3,(H,21,23,26).
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 475.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 133202466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).