N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide

C15H25N3O4S — CID 124818195

IUPACN-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide
SMILESC[C@H]1[C@H](CCNS(C)(=O)=O)COCCN1C(=O)c1cccn1C
InChIInChI=1S/C15H25N3O4S/c1-12-13(6-7-16-23(3,20)21)11-22-10-9-18(12)15(19)14-5-4-8-17(14)2/h4-5,8,12-13,16H,6-7,9-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyNCTHIZWDWLZFQW-QWHCGFSZSA-N
MW343.45 g/mol
LogP0.44
Rot. Bonds5

About N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide

N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide (PubChem CID 124818195) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide
PubChem CID124818195
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC NameN-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide
SMILESC[C@H]1[C@H](CCNS(C)(=O)=O)COCCN1C(=O)c1cccn1C
InChIInChI=1S/C15H25N3O4S/c1-12-13(6-7-16-23(3,20)21)11-22-10-9-18(12)15(19)14-5-4-8-17(14)2/h4-5,8,12-13,16H,6-7,9-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyNCTHIZWDWLZFQW-QWHCGFSZSA-N
XLogP0.44
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide (CID 124818195) is N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide is C[C@H]1[C@H](CCNS(C)(=O)=O)COCCN1C(=O)c1cccn1C.
What is the InChIKey of N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide?
The InChIKey is NCTHIZWDWLZFQW-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-12-13(6-7-16-23(3,20)21)11-22-10-9-18(12)15(19)14-5-4-8-17(14)2/h4-5,8,12-13,16H,6-7,9-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide?
N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5S,6S)-5-methyl-4-(1-methylpyrrole-2-carbonyl)-1,4-oxazepan-6-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 124818195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).