(2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide

C17H22N4O3S — CID 122490791

IUPAC(2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)c2)c1
InChIInChI=1S/C17H22N4O3S/c1-11(2)8-15(18)17(22)21-25(23,24)14-5-3-4-12(9-14)13-6-7-20-16(19)10-13/h3-7,9-11,15H,8,18H2,1-2H3,(H2,19,20)(H,21,22)/t15-/m0/s1
InChIKeyNBOMIQZITNLNJQ-HNNXBMFYSA-N
MW362.46 g/mol
LogP1.51
Rot. Bonds6

About (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide

(2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide (PubChem CID 122490791) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide
PubChem CID122490791
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)c2)c1
InChIInChI=1S/C17H22N4O3S/c1-11(2)8-15(18)17(22)21-25(23,24)14-5-3-4-12(9-14)13-6-7-20-16(19)10-13/h3-7,9-11,15H,8,18H2,1-2H3,(H2,19,20)(H,21,22)/t15-/m0/s1
InChIKeyNBOMIQZITNLNJQ-HNNXBMFYSA-N
XLogP1.51
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide (CID 122490791) is (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)c2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide?
The InChIKey is NBOMIQZITNLNJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-11(2)8-15(18)17(22)21-25(23,24)14-5-3-4-12(9-14)13-6-7-20-16(19)10-13/h3-7,9-11,15H,8,18H2,1-2H3,(H2,19,20)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide?
(2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide has a molecular weight of 362.46 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(2-amino-4-pyridinyl)phenyl]sulfonyl-4-methylpentanamide is sourced from PubChem (CID 122490791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).