sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate

C22H30NNaO4S — CID 67871779

IUPACsodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
SMILESCC1(C)C2CC(C/C=C\CCCC(=O)[O-])C(NS(=O)(=O)c3ccccc3)C1C2.[Na+]
InChIInChI=1S/C22H31NO4S.Na/c1-22(2)17-14-16(10-6-3-4-9-13-20(24)25)21(19(22)15-17)23-28(26,27)18-11-7-5-8-12-18;/h3,5-8,11-12,16-17,19,21,23H,4,9-10,13-15H2,1-2H3,(H,24,25);/q;+1/p-1/b6-3-;
InChIKeyYQCPVDDRJFZRNI-AQPBACSKSA-M
MW427.54 g/mol
LogP-0.11
Rot. Bonds9

About sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate

sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate (PubChem CID 67871779) has the molecular formula C22H30NNaO4S and a molecular weight of 427.54 g/mol. Its IUPAC name is sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate.

Molecular Properties

Compound Namesodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
PubChem CID67871779
Molecular FormulaC22H30NNaO4S
Molecular Weight427.54 g/mol
Exact Mass427.18
IUPAC Namesodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
SMILESCC1(C)C2CC(C/C=C\CCCC(=O)[O-])C(NS(=O)(=O)c3ccccc3)C1C2.[Na+]
InChIInChI=1S/C22H31NO4S.Na/c1-22(2)17-14-16(10-6-3-4-9-13-20(24)25)21(19(22)15-17)23-28(26,27)18-11-7-5-8-12-18;/h3,5-8,11-12,16-17,19,21,23H,4,9-10,13-15H2,1-2H3,(H,24,25);/q;+1/p-1/b6-3-;
InChIKeyYQCPVDDRJFZRNI-AQPBACSKSA-M
XLogP-0.11
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 14396193
N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide
CID 67871217
N-[(1R,2R,3S,5S)-6,6-dimethyl-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide
CID 67871775
N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide
CID 11728477
methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
CID 14507247
7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54168155
N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide
CID 59889995
(Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032840
7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
CID 54072046
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
(E)-7-[(4R,5R)-5-(benzenesulfonamidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoic acid
CID 10408509
methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 11060544

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate?
The IUPAC name of sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate (CID 67871779) is sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate.
What is the SMILES notation for sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate?
The canonical SMILES for sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate is CC1(C)C2CC(C/C=C\CCCC(=O)[O-])C(NS(=O)(=O)c3ccccc3)C1C2.[Na+].
What is the InChIKey of sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate?
The InChIKey is YQCPVDDRJFZRNI-AQPBACSKSA-M. The full InChI is InChI=1S/C22H31NO4S.Na/c1-22(2)17-14-16(10-6-3-4-9-13-20(24)25)21(19(22)15-17)23-28(26,27)18-11-7-5-8-12-18;/h3,5-8,11-12,16-17,19,21,23H,4,9-10,13-15H2,1-2H3,(H,24,25);/q;+1/p-1/b6-3-;.
What are the key properties of sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate?
sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate has a molecular weight of 427.54 g/mol, XLogP of -0.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate is sourced from PubChem (CID 67871779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).