N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide

C28H28FN3O4S — CID 51069453

IUPACN-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2c(-c3ccccc3)nn(C)c2Oc2ccccc2F)CC2CC2)cc1
InChIInChI=1S/C28H28FN3O4S/c1-31-28(36-26-11-7-6-10-25(26)29)24(27(30-31)21-8-4-3-5-9-21)19-32(18-20-12-13-20)37(33,34)23-16-14-22(35-2)15-17-23/h3-11,14-17,20H,12-13,18-19H2,1-2H3
InChIKeyIDDCFNIJWOKUDL-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.63
Rot. Bonds10

About N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide

N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 51069453) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID51069453
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC NameN-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2c(-c3ccccc3)nn(C)c2Oc2ccccc2F)CC2CC2)cc1
InChIInChI=1S/C28H28FN3O4S/c1-31-28(36-26-11-7-6-10-25(26)29)24(27(30-31)21-8-4-3-5-9-21)19-32(18-20-12-13-20)37(33,34)23-16-14-22(35-2)15-17-23/h3-11,14-17,20H,12-13,18-19H2,1-2H3
InChIKeyIDDCFNIJWOKUDL-UHFFFAOYSA-N
XLogP5.63
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide (CID 51069453) is N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2c(-c3ccccc3)nn(C)c2Oc2ccccc2F)CC2CC2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is IDDCFNIJWOKUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-31-28(36-26-11-7-6-10-25(26)29)24(27(30-31)21-8-4-3-5-9-21)19-32(18-20-12-13-20)37(33,34)23-16-14-22(35-2)15-17-23/h3-11,14-17,20H,12-13,18-19H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide?
N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 521.61 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 51069453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).