N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C30H32ClN3O6S — CID 98288948

IUPACN-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2c(C)nn(-c3ccc(Cl)cc3)c2Oc2ccccc2OC)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C30H32ClN3O6S/c1-21-27(20-33(19-25-7-6-18-39-25)41(35,36)26-16-14-24(37-2)15-17-26)30(40-29-9-5-4-8-28(29)38-3)34(32-21)23-12-10-22(31)11-13-23/h4-5,8-17,25H,6-7,18-20H2,1-3H3/t25-/m0/s1
InChIKeyPDNOAUJCZXUOSC-VWLOTQADSA-N
MW598.12 g/mol
LogP6.01
Rot. Bonds11

About N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 98288948) has the molecular formula C30H32ClN3O6S and a molecular weight of 598.12 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID98288948
Molecular FormulaC30H32ClN3O6S
Molecular Weight598.12 g/mol
Exact Mass597.17
IUPAC NameN-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2c(C)nn(-c3ccc(Cl)cc3)c2Oc2ccccc2OC)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C30H32ClN3O6S/c1-21-27(20-33(19-25-7-6-18-39-25)41(35,36)26-16-14-24(37-2)15-17-26)30(40-29-9-5-4-8-28(29)38-3)34(32-21)23-12-10-22(31)11-13-23/h4-5,8-17,25H,6-7,18-20H2,1-3H3/t25-/m0/s1
InChIKeyPDNOAUJCZXUOSC-VWLOTQADSA-N
XLogP6.01
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.12
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98402711
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93135795
N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 93135737
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93136366
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136390
(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]hexan-2-ol
CID 129421167
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135827
2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069494
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 51069538

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 98288948) is N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2c(C)nn(-c3ccc(Cl)cc3)c2Oc2ccccc2OC)C[C@@H]2CCCO2)cc1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is PDNOAUJCZXUOSC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32ClN3O6S/c1-21-27(20-33(19-25-7-6-18-39-25)41(35,36)26-16-14-24(37-2)15-17-26)30(40-29-9-5-4-8-28(29)38-3)34(32-21)23-12-10-22(31)11-13-23/h4-5,8-17,25H,6-7,18-20H2,1-3H3/t25-/m0/s1.
What are the key properties of N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 598.12 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98288948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).