N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide

C18H17ClN4O3S2 — CID 87729330

IUPACN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide
SMILESCc1nnc(N(C=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)s1
InChIInChI=1S/C18H17ClN4O3S2/c1-13-20-21-18(27-13)22(12-24)15-7-9-16(10-8-15)23(28(2,25)26)11-14-5-3-4-6-17(14)19/h3-10,12H,11H2,1-2H3
InChIKeyDUQFPCQLYKMKKR-UHFFFAOYSA-N
MW436.95 g/mol
LogP3.76
Rot. Bonds7

About N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide

N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide (PubChem CID 87729330) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide
PubChem CID87729330
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC NameN-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide
SMILESCc1nnc(N(C=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)s1
InChIInChI=1S/C18H17ClN4O3S2/c1-13-20-21-18(27-13)22(12-24)15-7-9-16(10-8-15)23(28(2,25)26)11-14-5-3-4-6-17(14)19/h3-10,12H,11H2,1-2H3
InChIKeyDUQFPCQLYKMKKR-UHFFFAOYSA-N
XLogP3.76
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(1-methyl-3-phenylpyrazol-5-yl)formamide
CID 87726763
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(2-hydroxy-2-phenylethyl)formamide
CID 87726756
ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
CID 1281132
N-[(2-chlorophenyl)methyl]-N-(2-methylphenyl)methanesulfonamide
CID 3953027
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 1311662
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100564011
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[2-(1H-indol-3-yl)ethyl]formamide
CID 87726911
N-[(2R)-butan-2-yl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1312128
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 140515247
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-phenoxyphenyl)benzamide
CID 28589773
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1-methylpiperidin-4-yl)benzamide
CID 56700074

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide?
The IUPAC name of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide (CID 87729330) is N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide.
What is the SMILES notation for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide?
The canonical SMILES for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide is Cc1nnc(N(C=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide?
The InChIKey is DUQFPCQLYKMKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c1-13-20-21-18(27-13)22(12-24)15-7-9-16(10-8-15)23(28(2,25)26)11-14-5-3-4-6-17(14)19/h3-10,12H,11H2,1-2H3.
What are the key properties of N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide?
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide has a molecular weight of 436.95 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)formamide is sourced from PubChem (CID 87729330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).