N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide

C13H21N5O2S — CID 164639716

IUPACN-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N[C@@H](CC)Cn2ccnc2)cn1
InChIInChI=1S/C13H21N5O2S/c1-3-6-18-10-13(8-15-18)21(19,20)16-12(4-2)9-17-7-5-14-11-17/h5,7-8,10-12,16H,3-4,6,9H2,1-2H3/t12-/m0/s1
InChIKeyBYNGHVBJRZMTMW-LBPRGKRZSA-N
MW311.41 g/mol
LogP1.25
Rot. Bonds8

About N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide

N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide (PubChem CID 164639716) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide
PubChem CID164639716
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N[C@@H](CC)Cn2ccnc2)cn1
InChIInChI=1S/C13H21N5O2S/c1-3-6-18-10-13(8-15-18)21(19,20)16-12(4-2)9-17-7-5-14-11-17/h5,7-8,10-12,16H,3-4,6,9H2,1-2H3/t12-/m0/s1
InChIKeyBYNGHVBJRZMTMW-LBPRGKRZSA-N
XLogP1.25
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide (CID 164639716) is N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide is CCCn1cc(S(=O)(=O)N[C@@H](CC)Cn2ccnc2)cn1.
What is the InChIKey of N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide?
The InChIKey is BYNGHVBJRZMTMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-3-6-18-10-13(8-15-18)21(19,20)16-12(4-2)9-17-7-5-14-11-17/h5,7-8,10-12,16H,3-4,6,9H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide?
N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide has a molecular weight of 311.41 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-imidazol-1-ylbutan-2-yl]-1-propylpyrazole-4-sulfonamide is sourced from PubChem (CID 164639716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).