3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C31H31N5O3S2 — CID 154937156

IUPAC3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)NCC(CC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C31H31N5O3S2/c1-20(2)33-18-22(39-29-12-11-23(15-21(29)17-32)41(37,38)36-30-34-19-35-40-30)16-31-14-13-24(25-7-3-5-9-27(25)31)26-8-4-6-10-28(26)31/h3-12,15,19-20,22,24,33H,13-14,16,18H2,1-2H3,(H,34,35,36)
InChIKeyOROFARKQKHLPRB-UHFFFAOYSA-N
MW585.76 g/mol
LogP5.57
Rot. Bonds10

About 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 154937156) has the molecular formula C31H31N5O3S2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID154937156
Molecular FormulaC31H31N5O3S2
Molecular Weight585.76 g/mol
Exact Mass585.19
IUPAC Name3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)NCC(CC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C31H31N5O3S2/c1-20(2)33-18-22(39-29-12-11-23(15-21(29)17-32)41(37,38)36-30-34-19-35-40-30)16-31-14-13-24(25-7-3-5-9-27(25)31)26-8-4-6-10-28(26)31/h3-12,15,19-20,22,24,33H,13-14,16,18H2,1-2H3,(H,34,35,36)
InChIKeyOROFARKQKHLPRB-UHFFFAOYSA-N
XLogP5.57
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 154937156) is 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC(C)NCC(CC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is OROFARKQKHLPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3S2/c1-20(2)33-18-22(39-29-12-11-23(15-21(29)17-32)41(37,38)36-30-34-19-35-40-30)16-31-14-13-24(25-7-3-5-9-27(25)31)26-8-4-6-10-28(26)31/h3-12,15,19-20,22,24,33H,13-14,16,18H2,1-2H3,(H,34,35,36).
What are the key properties of 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 585.76 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[1-(propan-2-ylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 154937156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).