(2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine

C16H34N2O2S — CID 99780884

IUPAC(2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine
SMILESCCS(=O)(=O)C[C@H](C)NC[C@@H](C(C)C)N1CCCCCC1
InChIInChI=1S/C16H34N2O2S/c1-5-21(19,20)13-15(4)17-12-16(14(2)3)18-10-8-6-7-9-11-18/h14-17H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyIISDMLZZPOILSK-HOTGVXAUSA-N
MW318.53 g/mol
LogP2.30
Rot. Bonds8

About (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine

(2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine (PubChem CID 99780884) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine
PubChem CID99780884
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC Name(2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine
SMILESCCS(=O)(=O)C[C@H](C)NC[C@@H](C(C)C)N1CCCCCC1
InChIInChI=1S/C16H34N2O2S/c1-5-21(19,20)13-15(4)17-12-16(14(2)3)18-10-8-6-7-9-11-18/h14-17H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyIISDMLZZPOILSK-HOTGVXAUSA-N
XLogP2.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-ethylsulfonylpropan-2-yl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 115900724
N-(1-ethylsulfonylpropan-2-yl)-2-piperidin-1-ylpropan-1-amine
CID 113350724
N-(3-methyl-2-pyrrolidin-1-ylbutyl)nonan-2-amine
CID 43130097
N-(3-methyl-2-pyrrolidin-1-ylbutyl)hexan-2-amine
CID 43771611
N-(3-methyl-2-piperidin-1-ylbutyl)butane-1-sulfonamide
CID 110402901
N-ethyl-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43207839
N-(1-ethylsulfonylpropan-2-yl)-2,3-dimethylbutan-1-amine
CID 115901103
N-(3-methyl-2-pyrrolidin-1-ylbutyl)butane-1-sulfonamide
CID 110403035
tert-butyl N-[2-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]propyl]carbamate
CID 103387657
4-ethyl-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402911
3-methyl-N-(3-methyl-2-piperidin-1-ylbutyl)butanamide
CID 110402825
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 62432350

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine?
The IUPAC name of (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine (CID 99780884) is (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine.
What is the SMILES notation for (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine?
The canonical SMILES for (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine is CCS(=O)(=O)C[C@H](C)NC[C@@H](C(C)C)N1CCCCCC1.
What is the InChIKey of (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine?
The InChIKey is IISDMLZZPOILSK-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-5-21(19,20)13-15(4)17-12-16(14(2)3)18-10-8-6-7-9-11-18/h14-17H,5-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine?
(2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine has a molecular weight of 318.53 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-yl)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 99780884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).