N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide

C16H24N4O2S — CID 95319042

IUPACN-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cnn([C@@H](C)[C@H](C)NCCNS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H24N4O2S/c1-13-11-18-20(12-13)15(3)14(2)17-9-10-19-23(21,22)16-7-5-4-6-8-16/h4-8,11-12,14-15,17,19H,9-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyRWPWIKQIMBJSTR-GJZGRUSLSA-N
MW336.46 g/mol
LogP1.71
Rot. Bonds8

About N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide

N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 95319042) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID95319042
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC NameN-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1cnn([C@@H](C)[C@H](C)NCCNS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H24N4O2S/c1-13-11-18-20(12-13)15(3)14(2)17-9-10-19-23(21,22)16-7-5-4-6-8-16/h4-8,11-12,14-15,17,19H,9-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyRWPWIKQIMBJSTR-GJZGRUSLSA-N
XLogP1.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.71
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

N-[2-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
CID 95319041
N-[2-[2-(benzenesulfonamido)ethyl-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
CID 95319048
3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-[(1S)-1-phenylethyl]propanamide
CID 95614058
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-[(2-phenylpyrimidin-5-yl)methyl]butan-2-amine
CID 95613951
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985
N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide
CID 95340689
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 95290323
(2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine
CID 95345902
(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 95286276
(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95759659
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 95295298

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide (CID 95319042) is N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide is Cc1cnn([C@@H](C)[C@H](C)NCCNS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is RWPWIKQIMBJSTR-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-13-11-18-20(12-13)15(3)14(2)17-9-10-19-23(21,22)16-7-5-4-6-8-16/h4-8,11-12,14-15,17,19H,9-10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide?
N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 336.46 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 95319042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).