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

C34H37N5O3S2 — CID 154937117

IUPAC4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCCCN(C)CC(CCC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C34H37N5O3S2/c1-3-4-19-39(2)22-25(42-32-14-13-26(20-24(32)21-35)44(40,41)38-33-36-23-37-43-33)15-17-34-18-16-27(28-9-5-7-11-30(28)34)29-10-6-8-12-31(29)34/h5-14,20,23,25,27H,3-4,15-19,22H2,1-2H3,(H,36,37,38)
InChIKeyRRPPNXZUUDLEPM-UHFFFAOYSA-N
MW627.84 g/mol
LogP6.70
Rot. Bonds13

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

4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 154937117) has the molecular formula C34H37N5O3S2 and a molecular weight of 627.84 g/mol. Its IUPAC name is 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID154937117
Molecular FormulaC34H37N5O3S2
Molecular Weight627.84 g/mol
Exact Mass627.23
IUPAC Name4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCCCN(C)CC(CCC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C34H37N5O3S2/c1-3-4-19-39(2)22-25(42-32-14-13-26(20-24(32)21-35)44(40,41)38-33-36-23-37-43-33)15-17-34-18-16-27(28-9-5-7-11-30(28)34)29-10-6-8-12-31(29)34/h5-14,20,23,25,27H,3-4,15-19,22H2,1-2H3,(H,36,37,38)
InChIKeyRRPPNXZUUDLEPM-UHFFFAOYSA-N
XLogP6.70
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.84
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide with MolForge

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Related Compounds

3-cyano-4-[1-(dimethylamino)-5-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)pentan-3-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 154937242
3-cyano-4-[1-pentoxy-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 154937068
3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 154937123
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
4-[benzyl(methyl)amino]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352020
3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719331
2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid
CID 91902973
4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111126
4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539
4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716303
4-[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716180
3-cyano-4-(4-methoxyphenyl)sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56597767

Frequently Asked Questions

What is the IUPAC name of 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 154937117) is 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CCCCN(C)CC(CCC12CCC(c3ccccc31)c1ccccc12)Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is RRPPNXZUUDLEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3S2/c1-3-4-19-39(2)22-25(42-32-14-13-26(20-24(32)21-35)44(40,41)38-33-36-23-37-43-33)15-17-34-18-16-27(28-9-5-7-11-30(28)34)29-10-6-8-12-31(29)34/h5-14,20,23,25,27H,3-4,15-19,22H2,1-2H3,(H,36,37,38).
What are the key properties of 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 627.84 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[butyl(methyl)amino]-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)butan-2-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 154937117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).