(2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide

C21H25N3O3S — CID 162650570

IUPAC(2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-16(2)13-20(24-28(26,27)19-11-7-4-8-12-19)21(25)23-18(15-22)14-17-9-5-3-6-10-17/h3-12,16,18,20,24H,13-14H2,1-2H3,(H,23,25)/t18-,20-/m0/s1
InChIKeyVOROYGUSPRVWST-ICSRJNTNSA-N
MW399.52 g/mol
LogP2.63
Rot. Bonds9

About (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide

(2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide (PubChem CID 162650570) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide
PubChem CID162650570
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-16(2)13-20(24-28(26,27)19-11-7-4-8-12-19)21(25)23-18(15-22)14-17-9-5-3-6-10-17/h3-12,16,18,20,24H,13-14H2,1-2H3,(H,23,25)/t18-,20-/m0/s1
InChIKeyVOROYGUSPRVWST-ICSRJNTNSA-N
XLogP2.63
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide (CID 162650570) is (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide is CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide?
The InChIKey is VOROYGUSPRVWST-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-16(2)13-20(24-28(26,27)19-11-7-4-8-12-19)21(25)23-18(15-22)14-17-9-5-3-6-10-17/h3-12,16,18,20,24H,13-14H2,1-2H3,(H,23,25)/t18-,20-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide?
(2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide has a molecular weight of 399.52 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylpentanamide is sourced from PubChem (CID 162650570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).