N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide

C13H26N4O2S — CID 106094917

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCc1c(CNS(=O)(=O)CCCCNC(C)C)cnn1C
InChIInChI=1S/C13H26N4O2S/c1-11(2)14-7-5-6-8-20(18,19)16-10-13-9-15-17(4)12(13)3/h9,11,14,16H,5-8,10H2,1-4H3
InChIKeyPIDRXZZEGKCPIR-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.93
Rot. Bonds9

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106094917) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106094917
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCc1c(CNS(=O)(=O)CCCCNC(C)C)cnn1C
InChIInChI=1S/C13H26N4O2S/c1-11(2)14-7-5-6-8-20(18,19)16-10-13-9-15-17(4)12(13)3/h9,11,14,16H,5-8,10H2,1-4H3
InChIKeyPIDRXZZEGKCPIR-UHFFFAOYSA-N
XLogP0.93
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]butanoic acid
CID 106032725
N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]propan-2-amine
CID 79596541
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-hydroxypropane-2-sulfonamide
CID 106043862
N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106055191
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22209446
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-N-methylethanesulfonamide
CID 102675063
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
CID 103851543
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22209434
1-[(1,5-dimethylpyrazol-4-yl)methylamino]ethanol
CID 155693973
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 19577878
N-[(3-methyl-4-pyridinyl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 114701089
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106033911

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106094917) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide is Cc1c(CNS(=O)(=O)CCCCNC(C)C)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is PIDRXZZEGKCPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-11(2)14-7-5-6-8-20(18,19)16-10-13-9-15-17(4)12(13)3/h9,11,14,16H,5-8,10H2,1-4H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 302.44 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106094917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).