N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine

C54H71N9O9S3 — CID 91588373

IUPACN,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine
SMILESCC1CN(c2ccc(S(=O)(=O)N(C)C)cc2)NC1=O.Cc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)Nc1ccc(N2CC(C)C(=O)N2)cc1.Cc1ccc(OS(=O)Nc2ccc(N3CC(C)C(=O)N3)cc2)cc1
InChIInChI=1S/C25H35N3O3S.C17H19N3O3S.C12H17N3O3S/c1-17-8-9-19(25(6,7)16-24(3,4)5)14-22(17)31-32(30)27-20-10-12-21(13-11-20)28-15-18(2)23(29)26-28;1-12-3-9-16(10-4-12)23-24(22)19-14-5-7-15(8-6-14)20-11-13(2)17(21)18-20;1-9-8-15(13-12(9)16)10-4-6-11(7-5-10)19(17,18)14(2)3/h8-14,18,27H,15-16H2,1-7H3,(H,26,29);3-10,13,19H,11H2,1-2H3,(H,18,21);4-7,9H,8H2,1-3H3,(H,13,16)
InChIKeyQWTFUWCAFKCVIP-UHFFFAOYSA-N
MW1086.42 g/mol
LogP8.24
Rot. Bonds15

About N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine

N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine (PubChem CID 91588373) has the molecular formula C54H71N9O9S3 and a molecular weight of 1086.42 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine
PubChem CID91588373
Molecular FormulaC54H71N9O9S3
Molecular Weight1086.42 g/mol
Exact Mass1085.45
IUPAC NameN,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine
SMILESCC1CN(c2ccc(S(=O)(=O)N(C)C)cc2)NC1=O.Cc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)Nc1ccc(N2CC(C)C(=O)N2)cc1.Cc1ccc(OS(=O)Nc2ccc(N3CC(C)C(=O)N3)cc2)cc1
InChIInChI=1S/C25H35N3O3S.C17H19N3O3S.C12H17N3O3S/c1-17-8-9-19(25(6,7)16-24(3,4)5)14-22(17)31-32(30)27-20-10-12-21(13-11-20)28-15-18(2)23(29)26-28;1-12-3-9-16(10-4-12)23-24(22)19-14-5-7-15(8-6-14)20-11-13(2)17(21)18-20;1-9-8-15(13-12(9)16)10-4-6-11(7-5-10)19(17,18)14(2)3/h8-14,18,27H,15-16H2,1-7H3,(H,26,29);3-10,13,19H,11H2,1-2H3,(H,18,21);4-7,9H,8H2,1-3H3,(H,13,16)
InChIKeyQWTFUWCAFKCVIP-UHFFFAOYSA-N
XLogP8.24
TPSA211.06 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.42
LogP ≤ 58.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine?
The IUPAC name of N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine (CID 91588373) is N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine.
What is the SMILES notation for N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine?
The canonical SMILES for N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine is CC1CN(c2ccc(S(=O)(=O)N(C)C)cc2)NC1=O.Cc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)Nc1ccc(N2CC(C)C(=O)N2)cc1.Cc1ccc(OS(=O)Nc2ccc(N3CC(C)C(=O)N3)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine?
The InChIKey is QWTFUWCAFKCVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S.C17H19N3O3S.C12H17N3O3S/c1-17-8-9-19(25(6,7)16-24(3,4)5)14-22(17)31-32(30)27-20-10-12-21(13-11-20)28-15-18(2)23(29)26-28;1-12-3-9-16(10-4-12)23-24(22)19-14-5-7-15(8-6-14)20-11-13(2)17(21)18-20;1-9-8-15(13-12(9)16)10-4-6-11(7-5-10)19(17,18)14(2)3/h8-14,18,27H,15-16H2,1-7H3,(H,26,29);3-10,13,19H,11H2,1-2H3,(H,18,21);4-7,9H,8H2,1-3H3,(H,13,16).
What are the key properties of N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine?
N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine has a molecular weight of 1086.42 g/mol, XLogP of 8.24, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine is sourced from PubChem (CID 91588373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).