N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide

C15H30N4O3S — CID 129490348

IUPACN-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide
SMILESCC(=O)N1CCCN([C@@H]2CN(CCNS(C)(=O)=O)C[C@H]2C)CC1
InChIInChI=1S/C15H30N4O3S/c1-13-11-17(8-5-16-23(3,21)22)12-15(13)19-7-4-6-18(9-10-19)14(2)20/h13,15-16H,4-12H2,1-3H3/t13-,15-/m1/s1
InChIKeyFAIUTKCCIQGNHB-UKRRQHHQSA-N
MW346.50 g/mol
LogP-0.59
Rot. Bonds5

About N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide

N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide (PubChem CID 129490348) has the molecular formula C15H30N4O3S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide
PubChem CID129490348
Molecular FormulaC15H30N4O3S
Molecular Weight346.50 g/mol
Exact Mass346.20
IUPAC NameN-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide
SMILESCC(=O)N1CCCN([C@@H]2CN(CCNS(C)(=O)=O)C[C@H]2C)CC1
InChIInChI=1S/C15H30N4O3S/c1-13-11-17(8-5-16-23(3,21)22)12-15(13)19-7-4-6-18(9-10-19)14(2)20/h13,15-16H,4-12H2,1-3H3/t13-,15-/m1/s1
InChIKeyFAIUTKCCIQGNHB-UKRRQHHQSA-N
XLogP-0.59
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide (CID 129490348) is N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide is CC(=O)N1CCCN([C@@H]2CN(CCNS(C)(=O)=O)C[C@H]2C)CC1.
What is the InChIKey of N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide?
The InChIKey is FAIUTKCCIQGNHB-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H30N4O3S/c1-13-11-17(8-5-16-23(3,21)22)12-15(13)19-7-4-6-18(9-10-19)14(2)20/h13,15-16H,4-12H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide?
N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide has a molecular weight of 346.50 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 129490348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).