propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate

C13H24N2O4S — CID 96582119

IUPACpropan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate
SMILESCC(C)OC(=O)N[C@H]1CCCCN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C13H24N2O4S/c1-10(2)19-13(16)14-11-5-3-4-8-15(9-11)20(17,18)12-6-7-12/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-/m0/s1
InChIKeyRINTULUMFUYTMG-NSHDSACASA-N
MW304.41 g/mol
LogP1.47
Rot. Bonds4

About propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate

propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate (PubChem CID 96582119) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate
PubChem CID96582119
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Namepropan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate
SMILESCC(C)OC(=O)N[C@H]1CCCCN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C13H24N2O4S/c1-10(2)19-13(16)14-11-5-3-4-8-15(9-11)20(17,18)12-6-7-12/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-/m0/s1
InChIKeyRINTULUMFUYTMG-NSHDSACASA-N
XLogP1.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate?
The IUPAC name of propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate (CID 96582119) is propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate is CC(C)OC(=O)N[C@H]1CCCCN(S(=O)(=O)C2CC2)C1.
What is the InChIKey of propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate?
The InChIKey is RINTULUMFUYTMG-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-10(2)19-13(16)14-11-5-3-4-8-15(9-11)20(17,18)12-6-7-12/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-/m0/s1.
What are the key properties of propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate?
propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate has a molecular weight of 304.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(3S)-1-cyclopropylsulfonylazepan-3-yl]carbamate is sourced from PubChem (CID 96582119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).