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

C14H23N3O3S — CID 61172500

IUPAC(2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C14H23N3O3S/c1-4-10(3)13(15)14(18)16-11-6-8-12(9-7-11)17-21(19,20)5-2/h6-10,13,17H,4-5,15H2,1-3H3,(H,16,18)/t10?,13-/m0/s1
InChIKeySMXDOXHQPMGMFA-HQVZTVAUSA-N
MW313.42 g/mol
LogP1.76
Rot. Bonds7

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

(2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide (PubChem CID 61172500) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide
PubChem CID61172500
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C14H23N3O3S/c1-4-10(3)13(15)14(18)16-11-6-8-12(9-7-11)17-21(19,20)5-2/h6-10,13,17H,4-5,15H2,1-3H3,(H,16,18)/t10?,13-/m0/s1
InChIKeySMXDOXHQPMGMFA-HQVZTVAUSA-N
XLogP1.76
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 61173370
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
2-ethyl-N-[4-(ethylsulfonylamino)phenyl]butanamide
CID 47353320
2-amino-N-[4-(ethylsulfamoyl)phenyl]-3-methylpentanamide
CID 43711022
(2S)-2-amino-N-[4-(ethylsulfamoyl)phenyl]-3-methylpentanamide
CID 61172487
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
(2S)-2-amino-N-(4-tert-butylphenyl)-3-methylpentanamide
CID 22690860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide (CID 61172500) is (2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide is CCC(C)[C@H](N)C(=O)Nc1ccc(NS(=O)(=O)CC)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide?
The InChIKey is SMXDOXHQPMGMFA-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-10(3)13(15)14(18)16-11-6-8-12(9-7-11)17-21(19,20)5-2/h6-10,13,17H,4-5,15H2,1-3H3,(H,16,18)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide?
(2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide has a molecular weight of 313.42 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide is sourced from PubChem (CID 61172500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).