methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate

C16H24N2O5S — CID 96530024

IUPACmethyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate
SMILESCCCCC[C@H](NC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)OC
InChIInChI=1S/C16H24N2O5S/c1-4-5-6-10-14(16(20)23-2)17-15(19)12-8-7-9-13(11-12)18-24(3,21)22/h7-9,11,14,18H,4-6,10H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyPNTMIWXTQVNQQE-AWEZNQCLSA-N
MW356.44 g/mol
LogP1.91
Rot. Bonds9

About methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate

methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate (PubChem CID 96530024) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate
PubChem CID96530024
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Namemethyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate
SMILESCCCCC[C@H](NC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)OC
InChIInChI=1S/C16H24N2O5S/c1-4-5-6-10-14(16(20)23-2)17-15(19)12-8-7-9-13(11-12)18-24(3,21)22/h7-9,11,14,18H,4-6,10H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyPNTMIWXTQVNQQE-AWEZNQCLSA-N
XLogP1.91
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methanesulfonamido)-N-(3-methylbutan-2-yl)benzamide
CID 43016598
methyl (2R)-2-[[3-(ethylsulfonylamino)benzoyl]amino]-3-phenylpropanoate
CID 25342310
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(methanesulfonamido)benzamide
CID 171697813
methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate
CID 54122544
methyl 2-anilinooctanoate
CID 54889679
(2S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-2-methylhexanamide
CID 100733908
3-(methanesulfonamido)-N-(4-phenylbutan-2-yl)benzamide
CID 18107551
3-(methanesulfonamido)-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 41453393
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-3-(propanoylamino)benzamide
CID 55837471
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate?
The IUPAC name of methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate (CID 96530024) is methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate.
What is the SMILES notation for methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate?
The canonical SMILES for methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate is CCCCC[C@H](NC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate?
The InChIKey is PNTMIWXTQVNQQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-4-5-6-10-14(16(20)23-2)17-15(19)12-8-7-9-13(11-12)18-24(3,21)22/h7-9,11,14,18H,4-6,10H2,1-3H3,(H,17,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate?
methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate has a molecular weight of 356.44 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate is sourced from PubChem (CID 96530024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).