N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide

C17H28N2O3S — CID 59412122

IUPACN-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(=O)[C@H](CCCCN)N(CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H28N2O3S/c1-14(2)13-19(17(15(3)20)11-7-8-12-18)23(21,22)16-9-5-4-6-10-16/h4-6,9-10,14,17H,7-8,11-13,18H2,1-3H3/t17-/m0/s1
InChIKeyZQQIOJHFTXJZRS-KRWDZBQOSA-N
MW340.49 g/mol
LogP2.42
Rot. Bonds10

About N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide

N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 59412122) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID59412122
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC NameN-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(=O)[C@H](CCCCN)N(CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H28N2O3S/c1-14(2)13-19(17(15(3)20)11-7-8-12-18)23(21,22)16-9-5-4-6-10-16/h4-6,9-10,14,17H,7-8,11-13,18H2,1-3H3/t17-/m0/s1
InChIKeyZQQIOJHFTXJZRS-KRWDZBQOSA-N
XLogP2.42
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(benzenesulfonyl)-N-(3-methylbutyl)acetamide
CID 118271385
N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 67531312
N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide
CID 18009004
1-(benzenesulfonyl)-1-(2-methylpropyl)urea
CID 154208378
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 58624308
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508537
potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23676901
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23664201
N-(2-aminoethyl)-N-butan-2-ylbenzenesulfonamide
CID 112516561
tert-butyl N-[(5S)-5-[benzenesulfonyl(2-methylpropyl)amino]-6-hydroxyhexyl]carbamate
CID 91351823
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide (CID 59412122) is N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide is CC(=O)[C@H](CCCCN)N(CC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZQQIOJHFTXJZRS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-14(2)13-19(17(15(3)20)11-7-8-12-18)23(21,22)16-9-5-4-6-10-16/h4-6,9-10,14,17H,7-8,11-13,18H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide?
N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 340.49 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-amino-2-oxoheptan-3-yl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 59412122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).