6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride

C28H44ClN3O15S — CID 139597368

IUPAC6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride
SMILESCC[N+]1(C2OC(C(=O)O)C(O)C(O)C2OC2OC(O)C(O)C(O)C2O)CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.[Cl-]
InChIInChI=1S/C28H43N3O15S.ClH/c1-4-31(8-6-7-12(31)11-30-24(37)13-9-16(47(41,42)5-2)14(29)10-15(13)43-3)25-22(18(33)19(34)23(44-25)26(38)39)45-28-21(36)17(32)20(35)27(40)46-28;/h9-10,12,17-23,25,27-28,32-36,40H,4-8,11H2,1-3H3,(H3-,29,30,37,38,39);1H
InChIKeyYPJSDVIQPKOBMB-UHFFFAOYSA-N
MW730.19 g/mol
LogP-6.52
Rot. Bonds11

About 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride

6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride (PubChem CID 139597368) has the molecular formula C28H44ClN3O15S and a molecular weight of 730.19 g/mol. Its IUPAC name is 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride.

Molecular Properties

Compound Name6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride
PubChem CID139597368
Molecular FormulaC28H44ClN3O15S
Molecular Weight730.19 g/mol
Exact Mass729.22
IUPAC Name6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride
SMILESCC[N+]1(C2OC(C(=O)O)C(O)C(O)C2OC2OC(O)C(O)C(O)C2O)CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.[Cl-]
InChIInChI=1S/C28H43N3O15S.ClH/c1-4-31(8-6-7-12(31)11-30-24(37)13-9-16(47(41,42)5-2)14(29)10-15(13)43-3)25-22(18(33)19(34)23(44-25)26(38)39)45-28-21(36)17(32)20(35)27(40)46-28;/h9-10,12,17-23,25,27-28,32-36,40H,4-8,11H2,1-3H3,(H3-,29,30,37,38,39);1H
InChIKeyYPJSDVIQPKOBMB-UHFFFAOYSA-N
XLogP-6.52
TPSA284.86 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.19
LogP ≤ 5-6.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride?
The IUPAC name of 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride (CID 139597368) is 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride.
What is the SMILES notation for 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride?
The canonical SMILES for 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride is CC[N+]1(C2OC(C(=O)O)C(O)C(O)C2OC2OC(O)C(O)C(O)C2O)CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.[Cl-].
What is the InChIKey of 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride?
The InChIKey is YPJSDVIQPKOBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O15S.ClH/c1-4-31(8-6-7-12(31)11-30-24(37)13-9-16(47(41,42)5-2)14(29)10-15(13)43-3)25-22(18(33)19(34)23(44-25)26(38)39)45-28-21(36)17(32)20(35)27(40)46-28;/h9-10,12,17-23,25,27-28,32-36,40H,4-8,11H2,1-3H3,(H3-,29,30,37,38,39);1H.
What are the key properties of 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride?
6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride has a molecular weight of 730.19 g/mol, XLogP of -6.52, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(4-amino-5-ethylsulfonyl-2-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]-3,4-dihydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride is sourced from PubChem (CID 139597368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).