N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide

C27H24ClN3O3S2 — CID 155943044

IUPACN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
SMILESCc1cc(C)cc(C2CC2C(=O)Nc2nnc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)s2)c1
InChIInChI=1S/C27H24ClN3O3S2/c1-16-11-17(2)13-20(12-16)23-14-24(23)25(32)29-27-31-30-26(35-27)19-5-3-18(4-6-19)15-36(33,34)22-9-7-21(28)8-10-22/h3-13,23-24H,14-15H2,1-2H3,(H,29,31,32)
InChIKeyTWKJKXGGOZPSPI-UHFFFAOYSA-N
MW538.09 g/mol
LogP6.19
Rot. Bonds7

About N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide

N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide (PubChem CID 155943044) has the molecular formula C27H24ClN3O3S2 and a molecular weight of 538.09 g/mol. Its IUPAC name is N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
PubChem CID155943044
Molecular FormulaC27H24ClN3O3S2
Molecular Weight538.09 g/mol
Exact Mass537.09
IUPAC NameN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
SMILESCc1cc(C)cc(C2CC2C(=O)Nc2nnc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)s2)c1
InChIInChI=1S/C27H24ClN3O3S2/c1-16-11-17(2)13-20(12-16)23-14-24(23)25(32)29-27-31-30-26(35-27)19-5-3-18(4-6-19)15-36(33,34)22-9-7-21(28)8-10-22/h3-13,23-24H,14-15H2,1-2H3,(H,29,31,32)
InChIKeyTWKJKXGGOZPSPI-UHFFFAOYSA-N
XLogP6.19
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 155943042
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 155943037
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 155943040
cis-(1S,2R)-2-(4-chlorophenyl)-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 843555
2-(4-chlorophenyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100533988
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 99635970
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133265328
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100706275
2-(4-tert-butylphenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 5096630
cis-(1R,2S)-2-(3,5-dichlorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 96564542
N-[2-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]furan-2-carboxamide
CID 155943136
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide (CID 155943044) is N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide is Cc1cc(C)cc(C2CC2C(=O)Nc2nnc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)s2)c1.
What is the InChIKey of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide?
The InChIKey is TWKJKXGGOZPSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S2/c1-16-11-17(2)13-20(12-16)23-14-24(23)25(32)29-27-31-30-26(35-27)19-5-3-18(4-6-19)15-36(33,34)22-9-7-21(28)8-10-22/h3-13,23-24H,14-15H2,1-2H3,(H,29,31,32).
What are the key properties of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide?
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide has a molecular weight of 538.09 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 155943044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).