3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide

C17H17Cl3N4O3S2 — CID 2252592

IUPAC3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H17Cl3N4O3S2/c1-10-3-2-4-11(9-10)14(25)23-15(17(18,19)20)24-16(28)22-12-5-7-13(8-6-12)29(21,26)27/h2-9,15H,1H3,(H,23,25)(H2,21,26,27)(H2,22,24,28)/t15-/m0/s1
InChIKeyIJWQUZDYUAKZRM-HNNXBMFYSA-N
MW495.84 g/mol
LogP3.06
Rot. Bonds5

About 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide

3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 2252592) has the molecular formula C17H17Cl3N4O3S2 and a molecular weight of 495.84 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID2252592
Molecular FormulaC17H17Cl3N4O3S2
Molecular Weight495.84 g/mol
Exact Mass493.98
IUPAC Name3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H17Cl3N4O3S2/c1-10-3-2-4-11(9-10)14(25)23-15(17(18,19)20)24-16(28)22-12-5-7-13(8-6-12)29(21,26)27/h2-9,15H,1H3,(H,23,25)(H2,21,26,27)(H2,22,24,28)/t15-/m0/s1
InChIKeyIJWQUZDYUAKZRM-HNNXBMFYSA-N
XLogP3.06
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.84
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 170860788
3,5-dinitro-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
CID 5057243
3-iodo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4604378
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2145598
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2831444
3-methyl-N-[2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4510688
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
CID 7037232
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
4-[[(1S)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 1106829
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide (CID 2252592) is 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide is Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is IJWQUZDYUAKZRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17Cl3N4O3S2/c1-10-3-2-4-11(9-10)14(25)23-15(17(18,19)20)24-16(28)22-12-5-7-13(8-6-12)29(21,26)27/h2-9,15H,1H3,(H,23,25)(H2,21,26,27)(H2,22,24,28)/t15-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide?
3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 495.84 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 2252592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).