N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide

C15H25N3O2S2 — CID 95218854

IUPACN-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H]1CCN(Cc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C15H25N3O2S2/c1-2-22(19,20)16-9-12-7-8-18(10-12)11-15-17-13-5-3-4-6-14(13)21-15/h12,16H,2-11H2,1H3/t12-/m1/s1
InChIKeyMJTMRQHNVLVPLH-GFCCVEGCSA-N
MW343.52 g/mol
LogP1.78
Rot. Bonds6

About N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide

N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide (PubChem CID 95218854) has the molecular formula C15H25N3O2S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
PubChem CID95218854
Molecular FormulaC15H25N3O2S2
Molecular Weight343.52 g/mol
Exact Mass343.14
IUPAC NameN-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H]1CCN(Cc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C15H25N3O2S2/c1-2-22(19,20)16-9-12-7-8-18(10-12)11-15-17-13-5-3-4-6-14(13)21-15/h12,16H,2-11H2,1H3/t12-/m1/s1
InChIKeyMJTMRQHNVLVPLH-GFCCVEGCSA-N
XLogP1.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide (CID 95218854) is N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NC[C@H]1CCN(Cc2nc3c(s2)CCCC3)C1.
What is the InChIKey of N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide?
The InChIKey is MJTMRQHNVLVPLH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H25N3O2S2/c1-2-22(19,20)16-9-12-7-8-18(10-12)11-15-17-13-5-3-4-6-14(13)21-15/h12,16H,2-11H2,1H3/t12-/m1/s1.
What are the key properties of N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide?
N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide has a molecular weight of 343.52 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-3-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 95218854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).