N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide

C14H27N3O4S2 — CID 97041207

IUPACN-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide
SMILESCN(CC(=O)N1CCCSC[C@@H]1CN1CCOCC1)S(C)(=O)=O
InChIInChI=1S/C14H27N3O4S2/c1-15(23(2,19)20)11-14(18)17-4-3-9-22-12-13(17)10-16-5-7-21-8-6-16/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyRYKVSKLMSAWZNZ-ZDUSSCGKSA-N
MW365.52 g/mol
LogP-0.46
Rot. Bonds5

About N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide

N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 97041207) has the molecular formula C14H27N3O4S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide
PubChem CID97041207
Molecular FormulaC14H27N3O4S2
Molecular Weight365.52 g/mol
Exact Mass365.14
IUPAC NameN-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide
SMILESCN(CC(=O)N1CCCSC[C@@H]1CN1CCOCC1)S(C)(=O)=O
InChIInChI=1S/C14H27N3O4S2/c1-15(23(2,19)20)11-14(18)17-4-3-9-22-12-13(17)10-16-5-7-21-8-6-16/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyRYKVSKLMSAWZNZ-ZDUSSCGKSA-N
XLogP-0.46
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide (CID 97041207) is N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide is CN(CC(=O)N1CCCSC[C@@H]1CN1CCOCC1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is RYKVSKLMSAWZNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27N3O4S2/c1-15(23(2,19)20)11-14(18)17-4-3-9-22-12-13(17)10-16-5-7-21-8-6-16/h13H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide?
N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 365.52 g/mol, XLogP of -0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 97041207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).