N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide

C14H29N3O3S — CID 128989808

IUPACN-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCN1C[C@@H](OC)C[C@H]1CN1CCCC1
InChIInChI=1S/C14H29N3O3S/c1-3-21(18,19)15-6-9-17-12-14(20-2)10-13(17)11-16-7-4-5-8-16/h13-15H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeySANIIEFCJMXCIU-KBPBESRZSA-N
MW319.47 g/mol
LogP0.11
Rot. Bonds8

About N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide

N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide (PubChem CID 128989808) has the molecular formula C14H29N3O3S and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
PubChem CID128989808
Molecular FormulaC14H29N3O3S
Molecular Weight319.47 g/mol
Exact Mass319.19
IUPAC NameN-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCN1C[C@@H](OC)C[C@H]1CN1CCCC1
InChIInChI=1S/C14H29N3O3S/c1-3-21(18,19)15-6-9-17-12-14(20-2)10-13(17)11-16-7-4-5-8-16/h13-15H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeySANIIEFCJMXCIU-KBPBESRZSA-N
XLogP0.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide (CID 128989808) is N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCN1C[C@@H](OC)C[C@H]1CN1CCCC1.
What is the InChIKey of N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide?
The InChIKey is SANIIEFCJMXCIU-KBPBESRZSA-N. The full InChI is InChI=1S/C14H29N3O3S/c1-3-21(18,19)15-6-9-17-12-14(20-2)10-13(17)11-16-7-4-5-8-16/h13-15H,3-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide?
N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide has a molecular weight of 319.47 g/mol, XLogP of 0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide is sourced from PubChem (CID 128989808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).