N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C27H36N4O4S — CID 93135737

IUPACN-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2c(C(C)C)nn(-c3ccccc3)c2N(C)C)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C27H36N4O4S/c1-20(2)26-25(27(29(3)4)31(28-26)21-10-7-6-8-11-21)19-30(18-23-12-9-17-35-23)36(32,33)24-15-13-22(34-5)14-16-24/h6-8,10-11,13-16,20,23H,9,12,17-19H2,1-5H3/t23-/m0/s1
InChIKeyBDBCAKKPDYSWNY-QHCPKHFHSA-N
MW512.68 g/mol
LogP4.44
Rot. Bonds10

About N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 93135737) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID93135737
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC NameN-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2c(C(C)C)nn(-c3ccccc3)c2N(C)C)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C27H36N4O4S/c1-20(2)26-25(27(29(3)4)31(28-26)21-10-7-6-8-11-21)19-30(18-23-12-9-17-35-23)36(32,33)24-15-13-22(34-5)14-16-24/h6-8,10-11,13-16,20,23H,9,12,17-19H2,1-5H3/t23-/m0/s1
InChIKeyBDBCAKKPDYSWNY-QHCPKHFHSA-N
XLogP4.44
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135599
N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 51068605
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98288948
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3185987
4-methoxy-N-[[1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42819785
4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168870
1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
CID 25410526
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
CID 93207909
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4184093
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183997
N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
CID 51069250

Frequently Asked Questions

What is the IUPAC name of N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 93135737) is N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2c(C(C)C)nn(-c3ccccc3)c2N(C)C)C[C@@H]2CCCO2)cc1.
What is the InChIKey of N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is BDBCAKKPDYSWNY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-20(2)26-25(27(29(3)4)31(28-26)21-10-7-6-8-11-21)19-30(18-23-12-9-17-35-23)36(32,33)24-15-13-22(34-5)14-16-24/h6-8,10-11,13-16,20,23H,9,12,17-19H2,1-5H3/t23-/m0/s1.
What are the key properties of N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 512.68 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 93135737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).