N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide

C18H22ClN3O4S — CID 135309689

IUPACN-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide
SMILESCOc1cccc2c1CCC2C(=O)NS(=O)(=O)c1c(C)nn(CCCl)c1C
InChIInChI=1S/C18H22ClN3O4S/c1-11-17(12(2)22(20-11)10-9-19)27(24,25)21-18(23)15-8-7-14-13(15)5-4-6-16(14)26-3/h4-6,15H,7-10H2,1-3H3,(H,21,23)
InChIKeyYZKDRSREQIUMJW-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.28
Rot. Bonds6

About N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide

N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide (PubChem CID 135309689) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide
PubChem CID135309689
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC NameN-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide
SMILESCOc1cccc2c1CCC2C(=O)NS(=O)(=O)c1c(C)nn(CCCl)c1C
InChIInChI=1S/C18H22ClN3O4S/c1-11-17(12(2)22(20-11)10-9-19)27(24,25)21-18(23)15-8-7-14-13(15)5-4-6-16(14)26-3/h4-6,15H,7-10H2,1-3H3,(H,21,23)
InChIKeyYZKDRSREQIUMJW-UHFFFAOYSA-N
XLogP2.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide?
The IUPAC name of N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide (CID 135309689) is N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide.
What is the SMILES notation for N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide?
The canonical SMILES for N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide is COc1cccc2c1CCC2C(=O)NS(=O)(=O)c1c(C)nn(CCCl)c1C.
What is the InChIKey of N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide?
The InChIKey is YZKDRSREQIUMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-11-17(12(2)22(20-11)10-9-19)27(24,25)21-18(23)15-8-7-14-13(15)5-4-6-16(14)26-3/h4-6,15H,7-10H2,1-3H3,(H,21,23).
What are the key properties of N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide?
N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide has a molecular weight of 411.91 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide is sourced from PubChem (CID 135309689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).