(3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide

C9H21N3O5S2 — CID 110133116

IUPAC(3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C9H21N3O5S2/c1-4-11(5-2)19(16,17)12-6-8(9(13)7-12)10-18(3,14)15/h8-10,13H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyBHFIFVBKXIFKPK-RKDXNWHRSA-N
MW315.42 g/mol
LogP-1.83
Rot. Bonds6

About (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide

(3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide (PubChem CID 110133116) has the molecular formula C9H21N3O5S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide
PubChem CID110133116
Molecular FormulaC9H21N3O5S2
Molecular Weight315.42 g/mol
Exact Mass315.09
IUPAC Name(3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C9H21N3O5S2/c1-4-11(5-2)19(16,17)12-6-8(9(13)7-12)10-18(3,14)15/h8-10,13H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyBHFIFVBKXIFKPK-RKDXNWHRSA-N
XLogP-1.83
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide?
The IUPAC name of (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide (CID 110133116) is (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide?
The canonical SMILES for (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide is CCN(CC)S(=O)(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide?
The InChIKey is BHFIFVBKXIFKPK-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H21N3O5S2/c1-4-11(5-2)19(16,17)12-6-8(9(13)7-12)10-18(3,14)15/h8-10,13H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide?
(3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide has a molecular weight of 315.42 g/mol, XLogP of -1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N,N-diethyl-3-hydroxy-4-(methanesulfonamido)pyrrolidine-1-sulfonamide is sourced from PubChem (CID 110133116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).