4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide

C21H29N5O2S — CID 67870858

IUPAC4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C/C=C\CCCc2nn[nH]n2)cc1
InChIInChI=1S/C21H29N5O2S/c1-15-8-12-18(13-9-15)29(27,28)24-21-17-11-10-16(14-17)19(21)6-4-2-3-5-7-20-22-25-26-23-20/h2,4,8-9,12-13,16-17,19,21,24H,3,5-7,10-11,14H2,1H3,(H,22,23,25,26)/b4-2-/t16-,17+,19+,21+/m1/s1
InChIKeyAIURKEKMNPDRDS-OBFHWUFDSA-N
MW415.56 g/mol
LogP3.17
Rot. Bonds9

About 4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide

4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide (PubChem CID 67870858) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
PubChem CID67870858
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C/C=C\CCCc2nn[nH]n2)cc1
InChIInChI=1S/C21H29N5O2S/c1-15-8-12-18(13-9-15)29(27,28)24-21-17-11-10-16(14-17)19(21)6-4-2-3-5-7-20-22-25-26-23-20/h2,4,8-9,12-13,16-17,19,21,24H,3,5-7,10-11,14H2,1H3,(H,22,23,25,26)/b4-2-/t16-,17+,19+,21+/m1/s1
InChIKeyAIURKEKMNPDRDS-OBFHWUFDSA-N
XLogP3.17
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.17
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'}

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Related Compounds

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
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
4-[[3-(4-carboxybut-2-enyl)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzoic acid
CID 54196660
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
N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 14391833
(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10767455
4-methyl-N-[(1R,2R)-2-[(E)-4-trimethylsilylbut-2-enyl]cyclohexyl]benzenesulfonamide
CID 102463281
7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 57037315
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11878164
methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate
CID 67929210
(Z)-7-[(1R,2R,5S)-2-fluoro-5-[(4-fluorophenyl)sulfonylamino]cyclopentyl]hept-5-enoic acid
CID 15018459
N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106367542

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The IUPAC name of 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) is 4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C/C=C\CCCc2nn[nH]n2)cc1.
What is the InChIKey of 4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The InChIKey is AIURKEKMNPDRDS-OBFHWUFDSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15-8-12-18(13-9-15)29(27,28)24-21-17-11-10-16(14-17)19(21)6-4-2-3-5-7-20-22-25-26-23-20/h2,4,8-9,12-13,16-17,19,21,24H,3,5-7,10-11,14H2,1H3,(H,22,23,25,26)/b4-2-/t16-,17+,19+,21+/m1/s1.
What are the key properties of 4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S,2S,3S,4R)-3-[(Z)-6-(2H-tetrazol-5-yl)hex-2-enyl]-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is sourced from PubChem (CID 67870858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).