sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride

C20H27N4NaO8S2 — CID 173494908

IUPACsodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride
SMILESCCNC(=O)Nc1ccc(CCc2ccc(NC(=O)NCC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C20H26N4O8S2.Na.H/c1-3-21-19(25)23-15-9-7-13(17(11-15)33(27,28)29)5-6-14-8-10-16(24-20(26)22-4-2)12-18(14)34(30,31)32;;/h7-12H,3-6H2,1-2H3,(H2,21,23,25)(H2,22,24,26)(H,27,28,29)(H,30,31,32);;/q;+1;-1
InChIKeyZXNDZYCLUIAGOP-UHFFFAOYSA-N
MW538.58 g/mol
LogP-0.64
Rot. Bonds9

About sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride

sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride (PubChem CID 173494908) has the molecular formula C20H27N4NaO8S2 and a molecular weight of 538.58 g/mol. Its IUPAC name is sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride
PubChem CID173494908
Molecular FormulaC20H27N4NaO8S2
Molecular Weight538.58 g/mol
Exact Mass538.12
IUPAC Namesodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride
SMILESCCNC(=O)Nc1ccc(CCc2ccc(NC(=O)NCC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C20H26N4O8S2.Na.H/c1-3-21-19(25)23-15-9-7-13(17(11-15)33(27,28)29)5-6-14-8-10-16(24-20(26)22-4-2)12-18(14)34(30,31)32;;/h7-12H,3-6H2,1-2H3,(H2,21,23,25)(H2,22,24,26)(H,27,28,29)(H,30,31,32);;/q;+1;-1
InChIKeyZXNDZYCLUIAGOP-UHFFFAOYSA-N
XLogP-0.64
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate
CID 140612069
4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid
CID 163717383
1-ethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64781275
1-ethyl-3-(4-ethylphenyl)urea
CID 20721116
1-(2-bromo-4-pyridinyl)-3-ethylurea
CID 130673791
1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea
CID 27276347
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
CID 24664343
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
CID 42816891
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840

Frequently Asked Questions

What is the IUPAC name of sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride?
The IUPAC name of sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride (CID 173494908) is sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride.
What is the SMILES notation for sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride?
The canonical SMILES for sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride is CCNC(=O)Nc1ccc(CCc2ccc(NC(=O)NCC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride?
The InChIKey is ZXNDZYCLUIAGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O8S2.Na.H/c1-3-21-19(25)23-15-9-7-13(17(11-15)33(27,28)29)5-6-14-8-10-16(24-20(26)22-4-2)12-18(14)34(30,31)32;;/h7-12H,3-6H2,1-2H3,(H2,21,23,25)(H2,22,24,26)(H,27,28,29)(H,30,31,32);;/q;+1;-1.
What are the key properties of sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride?
sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride has a molecular weight of 538.58 g/mol, XLogP of -0.64, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride is sourced from PubChem (CID 173494908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).