N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide

C22H29F3N6O4S — CID 155803792

IUPACN,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCOCC3)CC2)n1
InChIInChI=1S/C22H29F3N6O4S/c1-27(2)36(33,34)20-5-6-31(26-20)21(32)30-9-7-28(8-10-30)16-17-3-4-18(22(23,24)25)15-19(17)29-11-13-35-14-12-29/h3-6,15H,7-14,16H2,1-2H3
InChIKeySITGALGMKCIASL-UHFFFAOYSA-N
MW530.57 g/mol
LogP1.77
Rot. Bonds5

About N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide

N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide (PubChem CID 155803792) has the molecular formula C22H29F3N6O4S and a molecular weight of 530.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide
PubChem CID155803792
Molecular FormulaC22H29F3N6O4S
Molecular Weight530.57 g/mol
Exact Mass530.19
IUPAC NameN,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCOCC3)CC2)n1
InChIInChI=1S/C22H29F3N6O4S/c1-27(2)36(33,34)20-5-6-31(26-20)21(32)30-9-7-28(8-10-30)16-17-3-4-18(22(23,24)25)15-19(17)29-11-13-35-14-12-29/h3-6,15H,7-14,16H2,1-2H3
InChIKeySITGALGMKCIASL-UHFFFAOYSA-N
XLogP1.77
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide?
The IUPAC name of N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide (CID 155803792) is N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide.
What is the SMILES notation for N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide?
The canonical SMILES for N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide is CN(C)S(=O)(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCOCC3)CC2)n1.
What is the InChIKey of N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide?
The InChIKey is SITGALGMKCIASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O4S/c1-27(2)36(33,34)20-5-6-31(26-20)21(32)30-9-7-28(8-10-30)16-17-3-4-18(22(23,24)25)15-19(17)29-11-13-35-14-12-29/h3-6,15H,7-14,16H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide?
N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide has a molecular weight of 530.57 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide is sourced from PubChem (CID 155803792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).