N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide

C14H16Cl2N4O2S — CID 167921327

IUPACN-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nncc1S(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1
InChIInChI=1S/C14H16Cl2N4O2S/c1-20-13(9-17-19-20)23(21,22)18-14(5-2-6-14)8-10-3-4-11(15)7-12(10)16/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeyIUIJBCOOOJMIDL-UHFFFAOYSA-N
MW375.28 g/mol
LogP2.57
Rot. Bonds5

About N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide

N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide (PubChem CID 167921327) has the molecular formula C14H16Cl2N4O2S and a molecular weight of 375.28 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide
PubChem CID167921327
Molecular FormulaC14H16Cl2N4O2S
Molecular Weight375.28 g/mol
Exact Mass374.04
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nncc1S(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1
InChIInChI=1S/C14H16Cl2N4O2S/c1-20-13(9-17-19-20)23(21,22)18-14(5-2-6-14)8-10-3-4-11(15)7-12(10)16/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeyIUIJBCOOOJMIDL-UHFFFAOYSA-N
XLogP2.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide (CID 167921327) is N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide is Cn1nncc1S(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is IUIJBCOOOJMIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2S/c1-20-13(9-17-19-20)23(21,22)18-14(5-2-6-14)8-10-3-4-11(15)7-12(10)16/h3-4,7,9,18H,2,5-6,8H2,1H3.
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide?
N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 375.28 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 167921327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).