(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide

C18H30N4O4S+2 — CID 8007336

IUPAC(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H28N4O4S/c1-14(18(23)20-15-4-6-17(7-5-15)27(19,24)25)22-10-8-21(9-11-22)13-16-3-2-12-26-16/h4-7,14,16H,2-3,8-13H2,1H3,(H,20,23)(H2,19,24,25)/p+2/t14-,16+/m1/s1
InChIKeyOBKCKXOQRZZHBO-ZBFHGGJFSA-P
MW398.53 g/mol
LogP-2.38
Rot. Bonds6

About (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide

(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 8007336) has the molecular formula C18H30N4O4S+2 and a molecular weight of 398.53 g/mol. Its IUPAC name is (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID8007336
Molecular FormulaC18H30N4O4S+2
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H28N4O4S/c1-14(18(23)20-15-4-6-17(7-5-15)27(19,24)25)22-10-8-21(9-11-22)13-16-3-2-12-26-16/h4-7,14,16H,2-3,8-13H2,1H3,(H,20,23)(H2,19,24,25)/p+2/t14-,16+/m1/s1
InChIKeyOBKCKXOQRZZHBO-ZBFHGGJFSA-P
XLogP-2.38
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 8007340
(2S)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9268351
(2R)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 9466791
(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9321906
(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide
CID 95175449
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 24591684
2,2-difluoro-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetamide
CID 146090869
4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247383
(2R)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
CID 9274940
(2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
CID 9274937
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2,2-diphenylacetamide
CID 17147844
3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094236

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide (CID 8007336) is (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CC[NH+](C[C@@H]2CCCO2)CC1.
What is the InChIKey of (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is OBKCKXOQRZZHBO-ZBFHGGJFSA-P. The full InChI is InChI=1S/C18H28N4O4S/c1-14(18(23)20-15-4-6-17(7-5-15)27(19,24)25)22-10-8-21(9-11-22)13-16-3-2-12-26-16/h4-7,14,16H,2-3,8-13H2,1H3,(H,20,23)(H2,19,24,25)/p+2/t14-,16+/m1/s1.
What are the key properties of (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide?
(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 398.53 g/mol, XLogP of -2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 8007336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).