sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate

C19H23N2NaO5S — CID 24840049

IUPACsodium [4-(5-benzamidopentoxy)anilino]methanesulfonate
SMILESO=C(NCCCCCOc1ccc(NCS(=O)(=O)[O-])cc1)c1ccccc1.[Na+]
InChIInChI=1S/C19H24N2O5S.Na/c22-19(16-7-3-1-4-8-16)20-13-5-2-6-14-26-18-11-9-17(10-12-18)21-15-27(23,24)25;/h1,3-4,7-12,21H,2,5-6,13-15H2,(H,20,22)(H,23,24,25);/q;+1/p-1
InChIKeyUCKHWFWTBSYUBW-UHFFFAOYSA-M
MW414.46 g/mol
LogP-0.42
Rot. Bonds11

About sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate

sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate (PubChem CID 24840049) has the molecular formula C19H23N2NaO5S and a molecular weight of 414.46 g/mol. Its IUPAC name is sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate.

Molecular Properties

Compound Namesodium [4-(5-benzamidopentoxy)anilino]methanesulfonate
PubChem CID24840049
Molecular FormulaC19H23N2NaO5S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Namesodium [4-(5-benzamidopentoxy)anilino]methanesulfonate
SMILESO=C(NCCCCCOc1ccc(NCS(=O)(=O)[O-])cc1)c1ccccc1.[Na+]
InChIInChI=1S/C19H24N2O5S.Na/c22-19(16-7-3-1-4-8-16)20-13-5-2-6-14-26-18-11-9-17(10-12-18)21-15-27(23,24)25;/h1,3-4,7-12,21H,2,5-6,13-15H2,(H,20,22)(H,23,24,25);/q;+1/p-1
InChIKeyUCKHWFWTBSYUBW-UHFFFAOYSA-M
XLogP-0.42
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium N-(6-oxidosulfonothioyloxyhexyl)benzamide
CID 23690128
[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-[4-(3-chloro-4-hydroxyphenoxy)butyl]benzamide
CID 151448271
N-[4-(4-fluorophenoxy)butyl]-4-(methanesulfonamido)benzamide
CID 42123150
N-[5-[4-[bis(2,3-dihydroxypropyl)amino]phenoxy]pentyl]benzamide
CID 3027024
N-[2-(4-aminophenoxy)ethyl]benzamide
CID 14121577
N-(3-anilinopropyl)-4-phenylmethoxybenzamide
CID 56586584
N-[4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobutyl]benzamide
CID 29264757
N-[2-(benzenesulfonyl)ethyl]-4-butoxybenzamide
CID 55735839
N-decyl-4-ethoxybenzamide
CID 4123784

Frequently Asked Questions

What is the IUPAC name of sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate?
The IUPAC name of sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate (CID 24840049) is sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate.
What is the SMILES notation for sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate?
The canonical SMILES for sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate is O=C(NCCCCCOc1ccc(NCS(=O)(=O)[O-])cc1)c1ccccc1.[Na+].
What is the InChIKey of sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate?
The InChIKey is UCKHWFWTBSYUBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24N2O5S.Na/c22-19(16-7-3-1-4-8-16)20-13-5-2-6-14-26-18-11-9-17(10-12-18)21-15-27(23,24)25;/h1,3-4,7-12,21H,2,5-6,13-15H2,(H,20,22)(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate?
sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate has a molecular weight of 414.46 g/mol, XLogP of -0.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-(5-benzamidopentoxy)anilino]methanesulfonate is sourced from PubChem (CID 24840049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).