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

C28H35N5O2S — CID 67871775

IUPACN-[(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
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCc3nn[nH]n3)[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2
InChIInChI=1S/C28H35N5O2S/c1-28(2)23-18-22(12-6-3-4-9-13-26-29-32-33-30-26)27(25(28)19-23)31-36(34,35)24-16-14-21(15-17-24)20-10-7-5-8-11-20/h3,5-8,10-11,14-17,22-23,25,27,31H,4,9,12-13,18-19H2,1-2H3,(H,29,30,32,33)/b6-3-/t22-,23-,25-,27+/m0/s1
InChIKeyGIRVQOLMTBONAA-OTIHXWACSA-N
MW505.69 g/mol
LogP5.16
Rot. Bonds10

About 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

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 (PubChem CID 67871775) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67871775
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC NameN-[(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
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCc3nn[nH]n3)[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2
InChIInChI=1S/C28H35N5O2S/c1-28(2)23-18-22(12-6-3-4-9-13-26-29-32-33-30-26)27(25(28)19-23)31-36(34,35)24-16-14-21(15-17-24)20-10-7-5-8-11-20/h3,5-8,10-11,14-17,22-23,25,27,31H,4,9,12-13,18-19H2,1-2H3,(H,29,30,32,33)/b6-3-/t22-,23-,25-,27+/m0/s1
InChIKeyGIRVQOLMTBONAA-OTIHXWACSA-N
XLogP5.16
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide
CID 67871217
sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
CID 67871779
(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 14396193
4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 67870858
7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 57037315
(Z)-7-[(1S,4R,5R,6S)-6-[(4-fluorophenyl)sulfonylamino]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857644
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
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
N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide
CID 59889995
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-cyclopropyl-4-phenylbenzenesulfonamide
CID 110757630
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@H]2C[C@H](C/C=C\CCCc3nn[nH]n3)[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2.
What is the InChIKey of 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?
The InChIKey is GIRVQOLMTBONAA-OTIHXWACSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-28(2)23-18-22(12-6-3-4-9-13-26-29-32-33-30-26)27(25(28)19-23)31-36(34,35)24-16-14-21(15-17-24)20-10-7-5-8-11-20/h3,5-8,10-11,14-17,22-23,25,27,31H,4,9,12-13,18-19H2,1-2H3,(H,29,30,32,33)/b6-3-/t22-,23-,25-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 505.69 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67871775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).