N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

C22H32N4O4S — CID 3240173

IUPACN-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C22H32N4O4S/c1-16-22(17(2)25(3)24-16)31(28,29)26(19-11-13-20(30-4)14-12-19)15-21(27)23-18-9-7-5-6-8-10-18/h11-14,18H,5-10,15H2,1-4H3,(H,23,27)
InChIKeyGCBKLSMBZRIUOE-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.08
Rot. Bonds7

About N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (PubChem CID 3240173) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
PubChem CID3240173
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC NameN-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C22H32N4O4S/c1-16-22(17(2)25(3)24-16)31(28,29)26(19-11-13-20(30-4)14-12-19)15-21(27)23-18-9-7-5-6-8-10-18/h11-14,18H,5-10,15H2,1-4H3,(H,23,27)
InChIKeyGCBKLSMBZRIUOE-UHFFFAOYSA-N
XLogP3.08
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The IUPAC name of N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (CID 3240173) is N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The canonical SMILES for N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The InChIKey is GCBKLSMBZRIUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-16-22(17(2)25(3)24-16)31(28,29)26(19-11-13-20(30-4)14-12-19)15-21(27)23-18-9-7-5-6-8-10-18/h11-14,18H,5-10,15H2,1-4H3,(H,23,27).
What are the key properties of N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide has a molecular weight of 448.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is sourced from PubChem (CID 3240173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).