(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide

C16H23N5O3S — CID 97069979

IUPAC(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
SMILESCC(C)(C)[C@H](NS(C)(=O)=O)C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H23N5O3S/c1-16(2,3)14(20-25(4,23)24)15(22)19-13-7-5-12(6-8-13)9-21-11-17-10-18-21/h5-8,10-11,14,20H,9H2,1-4H3,(H,19,22)/t14-/m1/s1
InChIKeyCZBNCJRYBHFLII-CQSZACIVSA-N
MW365.46 g/mol
LogP1.23
Rot. Bonds6

About (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide

(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (PubChem CID 97069979) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
PubChem CID97069979
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
SMILESCC(C)(C)[C@H](NS(C)(=O)=O)C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H23N5O3S/c1-16(2,3)14(20-25(4,23)24)15(22)19-13-7-5-12(6-8-13)9-21-11-17-10-18-21/h5-8,10-11,14,20H,9H2,1-4H3,(H,19,22)/t14-/m1/s1
InChIKeyCZBNCJRYBHFLII-CQSZACIVSA-N
XLogP1.23
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide with MolForge

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Related Compounds

3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
3-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62851988
2-(methanesulfonamido)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 78862640
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 119843461
2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62832697
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
2-amino-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 60847179
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
(2S)-2-(4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 36518284
2-(4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 42955508
3-methyl-2-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 78858162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (CID 97069979) is (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide is CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The InChIKey is CZBNCJRYBHFLII-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-16(2,3)14(20-25(4,23)24)15(22)19-13-7-5-12(6-8-13)9-21-11-17-10-18-21/h5-8,10-11,14,20H,9H2,1-4H3,(H,19,22)/t14-/m1/s1.
What are the key properties of (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
(2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide has a molecular weight of 365.46 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methanesulfonamido)-3,3-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 97069979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).