N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide

C12H23NO3S — CID 96539597

IUPACN-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide
SMILESC[C@@H](CS(C)(=O)=O)NC(=O)C1CCCCCC1
InChIInChI=1S/C12H23NO3S/c1-10(9-17(2,15)16)13-12(14)11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyZHGMCOBLQDNVRO-JTQLQIEISA-N
MW261.39 g/mol
LogP1.51
Rot. Bonds4

About N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide

N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide (PubChem CID 96539597) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide
PubChem CID96539597
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC NameN-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide
SMILESC[C@@H](CS(C)(=O)=O)NC(=O)C1CCCCCC1
InChIInChI=1S/C12H23NO3S/c1-10(9-17(2,15)16)13-12(14)11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyZHGMCOBLQDNVRO-JTQLQIEISA-N
XLogP1.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide?
The IUPAC name of N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide (CID 96539597) is N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide.
What is the SMILES notation for N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide?
The canonical SMILES for N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide is C[C@@H](CS(C)(=O)=O)NC(=O)C1CCCCCC1.
What is the InChIKey of N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide?
The InChIKey is ZHGMCOBLQDNVRO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(9-17(2,15)16)13-12(14)11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3,(H,13,14)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide?
N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide has a molecular weight of 261.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methylsulfonylpropan-2-yl]cycloheptanecarboxamide is sourced from PubChem (CID 96539597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).