5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide

C21H31ClN4O2S — CID 68948851

IUPAC5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccccc1CN[C@@H](C)CC1CCCCC1
InChIInChI=1S/C21H31ClN4O2S/c1-15(13-17-9-5-4-6-10-17)23-14-18-11-7-8-12-19(18)25-29(27,28)20-16(2)24-26(3)21(20)22/h7-8,11-12,15,17,23,25H,4-6,9-10,13-14H2,1-3H3/t15-/m0/s1
InChIKeyPUMGLVSZLGDLGM-HNNXBMFYSA-N
MW439.03 g/mol
LogP4.63
Rot. Bonds8

About 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide

5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 68948851) has the molecular formula C21H31ClN4O2S and a molecular weight of 439.03 g/mol. Its IUPAC name is 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID68948851
Molecular FormulaC21H31ClN4O2S
Molecular Weight439.03 g/mol
Exact Mass438.19
IUPAC Name5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccccc1CN[C@@H](C)CC1CCCCC1
InChIInChI=1S/C21H31ClN4O2S/c1-15(13-17-9-5-4-6-10-17)23-14-18-11-7-8-12-19(18)25-29(27,28)20-16(2)24-26(3)21(20)22/h7-8,11-12,15,17,23,25H,4-6,9-10,13-14H2,1-3H3/t15-/m0/s1
InChIKeyPUMGLVSZLGDLGM-HNNXBMFYSA-N
XLogP4.63
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.03
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 68948851) is 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccccc1CN[C@@H](C)CC1CCCCC1.
What is the InChIKey of 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is PUMGLVSZLGDLGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31ClN4O2S/c1-15(13-17-9-5-4-6-10-17)23-14-18-11-7-8-12-19(18)25-29(27,28)20-16(2)24-26(3)21(20)22/h7-8,11-12,15,17,23,25H,4-6,9-10,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 439.03 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 68948851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).