N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C18H21BrN4O2S — CID 97309001

IUPACN-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCN([C@](C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H21BrN4O2S/c1-18(12-20,13-23-11-16(19)10-21-23)22(2)26(24,25)17-8-7-14-5-3-4-6-15(14)9-17/h7-11H,3-6,13H2,1-2H3/t18-/m1/s1
InChIKeyJQZDCKZFBCMFQS-GOSISDBHSA-N
MW437.36 g/mol
LogP3.13
Rot. Bonds5

About N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 97309001) has the molecular formula C18H21BrN4O2S and a molecular weight of 437.36 g/mol. Its IUPAC name is N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID97309001
Molecular FormulaC18H21BrN4O2S
Molecular Weight437.36 g/mol
Exact Mass436.06
IUPAC NameN-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCN([C@](C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H21BrN4O2S/c1-18(12-20,13-23-11-16(19)10-21-23)22(2)26(24,25)17-8-7-14-5-3-4-6-15(14)9-17/h7-11H,3-6,13H2,1-2H3/t18-/m1/s1
InChIKeyJQZDCKZFBCMFQS-GOSISDBHSA-N
XLogP3.13
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-naphthalenesulfonamide
CID 1231757
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,3,4-trimethylbenzenesulfonamide
CID 3277554
1-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4-((5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl)-1,4-diazepane
CID 91629450
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 26545292
N-(1-ethylpyrazol-4-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 31913101
N-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 52821337
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 39794987
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4176639
N-Methyl-N-[(1-methyl-1H-pyrazol-4-YL)methyl]-2-naphthalenesulfonamide
CID 22771400
3,4-dimethyl-N,N-bis[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 29089841
N-benzyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 44822158
N-benzyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]naphthalene-2-sulfonamide
CID 44822203

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 97309001) is N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is CN([C@](C)(C#N)Cn1cc(Br)cn1)S(=O)(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is JQZDCKZFBCMFQS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21BrN4O2S/c1-18(12-20,13-23-11-16(19)10-21-23)22(2)26(24,25)17-8-7-14-5-3-4-6-15(14)9-17/h7-11H,3-6,13H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 437.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-bromopyrazol-1-yl)-2-cyanopropan-2-yl]-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 97309001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).