2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide

C17H21ClN4O5S2 — CID 3959473

IUPAC2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(CN(CCC)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21ClN4O5S2/c1-3-7-19-17(23)14-11-28-16(20-14)10-21(8-4-2)29(26,27)12-5-6-13(18)15(9-12)22(24)25/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,19,23)
InChIKeyLSBYURMCTGAPCW-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.45
Rot. Bonds10

About 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide

2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide (PubChem CID 3959473) has the molecular formula C17H21ClN4O5S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
PubChem CID3959473
Molecular FormulaC17H21ClN4O5S2
Molecular Weight460.97 g/mol
Exact Mass460.06
IUPAC Name2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(CN(CCC)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21ClN4O5S2/c1-3-7-19-17(23)14-11-28-16(20-14)10-21(8-4-2)29(26,27)12-5-6-13(18)15(9-12)22(24)25/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,19,23)
InChIKeyLSBYURMCTGAPCW-UHFFFAOYSA-N
XLogP3.45
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[[benzenesulfonyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765774
2-[[butylsulfonyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765779
ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42767658
4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 5130406
2-[[decanoyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 4660175
ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4290163
methyl 2-[[tert-butyl-(4-chloro-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766718
2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119694581
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
2-[[benzylsulfonyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3376378
2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3256571
N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4587471

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide (CID 3959473) is 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide is CCCNC(=O)c1csc(CN(CCC)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The InChIKey is LSBYURMCTGAPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O5S2/c1-3-7-19-17(23)14-11-28-16(20-14)10-21(8-4-2)29(26,27)12-5-6-13(18)15(9-12)22(24)25/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,19,23).
What are the key properties of 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3959473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).