(3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide

C10H22N2O3S — CID 103307051

IUPAC(3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide
SMILESCCS(=O)(=O)NC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C10H22N2O3S/c1-4-16(14,15)12-10(13)6-9(7-11)5-8(2)3/h8-9H,4-7,11H2,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyLIIWNWDALNEKDA-VIFPVBQESA-N
MW250.36 g/mol
LogP0.46
Rot. Bonds7

About (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide

(3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide (PubChem CID 103307051) has the molecular formula C10H22N2O3S and a molecular weight of 250.36 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide
PubChem CID103307051
Molecular FormulaC10H22N2O3S
Molecular Weight250.36 g/mol
Exact Mass250.14
IUPAC Name(3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide
SMILESCCS(=O)(=O)NC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C10H22N2O3S/c1-4-16(14,15)12-10(13)6-9(7-11)5-8(2)3/h8-9H,4-7,11H2,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyLIIWNWDALNEKDA-VIFPVBQESA-N
XLogP0.46
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(aminomethyl)-5-methyl-N-propylsulfonylhexanamide
CID 103307564
3-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-5-methylhexanamide
CID 106337101
5-amino-N-ethylsulfonyl-4-methylpentanamide
CID 103306873
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S)-3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]-5-methylhexanamide
CID 83110554
3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152937
(3S)-3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152919
2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid
CID 79798556
(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide
CID 113495819
(3S)-3-(aminomethyl)-5-methyl-N-(2,2,3,3-tetramethylcyclopropyl)hexanamide
CID 79362527
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide (CID 103307051) is (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide is CCS(=O)(=O)NC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide?
The InChIKey is LIIWNWDALNEKDA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H22N2O3S/c1-4-16(14,15)12-10(13)6-9(7-11)5-8(2)3/h8-9H,4-7,11H2,1-3H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide has a molecular weight of 250.36 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide is sourced from PubChem (CID 103307051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).