1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide

C19H27ClN4O2S — CID 86934858

IUPAC1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C19H27ClN4O2S/c1-13-18(14(2)24(21-13)19(3,4)5)27(25,26)22-15-8-9-17(16(20)12-15)23-10-6-7-11-23/h8-9,12,22H,6-7,10-11H2,1-5H3
InChIKeyCLNMCWAZHVSNLB-UHFFFAOYSA-N
MW410.97 g/mol
LogP4.31
Rot. Bonds4

About 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide

1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 86934858) has the molecular formula C19H27ClN4O2S and a molecular weight of 410.97 g/mol. Its IUPAC name is 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID86934858
Molecular FormulaC19H27ClN4O2S
Molecular Weight410.97 g/mol
Exact Mass410.15
IUPAC Name1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C19H27ClN4O2S/c1-13-18(14(2)24(21-13)19(3,4)5)27(25,26)22-15-8-9-17(16(20)12-15)23-10-6-7-11-23/h8-9,12,22H,6-7,10-11H2,1-5H3
InChIKeyCLNMCWAZHVSNLB-UHFFFAOYSA-N
XLogP4.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]phenyl]piperidine-4-carboxamide
CID 86934846
1-tert-butyl-3,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazole-4-sulfonamide
CID 86934861
3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 91645072
1-tert-butyl-N-(1,3-ditert-butylpyrazol-5-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934852
1-tert-butyl-N-[3-(tert-butylsulfonylmethyl)phenyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 86940789
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22202693
N-(3,4-dichlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773571
1-tert-butyl-3,5-dimethyl-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]pyrazole-4-sulfonamide
CID 86934826
1-tert-butyl-3,5-dimethyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-sulfonamide
CID 86937122
N-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53076151
1-tert-butyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 86934783
3-chloro-N-methyl-4-pyrrolidin-1-ylaniline
CID 91677052

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 86934858) is 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is CLNMCWAZHVSNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O2S/c1-13-18(14(2)24(21-13)19(3,4)5)27(25,26)22-15-8-9-17(16(20)12-15)23-10-6-7-11-23/h8-9,12,22H,6-7,10-11H2,1-5H3.
What are the key properties of 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide?
1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 410.97 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 86934858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).