2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide

C27H46N2O9S — CID 70466779

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide
SMILESCCCCCCC(CC)NC(C)CCCc1ccc(NS(C)(=O)=O)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H38N2O2S.C6H8O7/c1-5-7-8-9-13-20(6-2)22-18(3)11-10-12-19-14-16-21(17-15-19)23-26(4,24)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-18,20,22-23H,5-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRFNIOKUXZBOTKN-UHFFFAOYSA-N
MW574.74 g/mol
LogP3.86
Rot. Bonds19

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide (PubChem CID 70466779) has the molecular formula C27H46N2O9S and a molecular weight of 574.74 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide
PubChem CID70466779
Molecular FormulaC27H46N2O9S
Molecular Weight574.74 g/mol
Exact Mass574.29
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide
SMILESCCCCCCC(CC)NC(C)CCCc1ccc(NS(C)(=O)=O)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H38N2O2S.C6H8O7/c1-5-7-8-9-13-20(6-2)22-18(3)11-10-12-19-14-16-21(17-15-19)23-26(4,24)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-18,20,22-23H,5-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRFNIOKUXZBOTKN-UHFFFAOYSA-N
XLogP3.86
TPSA190.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(undecan-5-ylamino)pentyl]phenyl]methanesulfonamide;hydrobromide
CID 23316749
4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide
CID 88625405
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
N-[4-(3-hydroxypropyl)phenyl]methanesulfonamide
CID 67712691
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320851
N-(4-heptanoylphenyl)methanesulfonamide
CID 114752118
3-(4-butylanilino)pentanoic acid
CID 70616353
2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 170160343
N-[4-(2-methylhexanoyl)phenyl]methanesulfonamide
CID 114246123
N-[4-[4-(methylamino)butyl]phenyl]methanesulfonamide
CID 23316726
N-[4-(3-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
CID 70523861

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide (CID 70466779) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide is CCCCCCC(CC)NC(C)CCCc1ccc(NS(C)(=O)=O)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide?
The InChIKey is RFNIOKUXZBOTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2S.C6H8O7/c1-5-7-8-9-13-20(6-2)22-18(3)11-10-12-19-14-16-21(17-15-19)23-26(4,24)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-18,20,22-23H,5-13H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide has a molecular weight of 574.74 g/mol, XLogP of 3.86, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70466779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).