buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol

C29H35N3O3S — CID 143075710

IUPACbuta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol
SMILESC=CC=C.C=Cc1c(C)c(-c2ccccc2)cn1S(=O)(=O)c1ccc(C(O)NN2CCCCC2)cc1
InChIInChI=1S/C25H29N3O3S.C4H6/c1-3-24-19(2)23(20-10-6-4-7-11-20)18-28(24)32(30,31)22-14-12-21(13-15-22)25(29)26-27-16-8-5-9-17-27;1-3-4-2/h3-4,6-7,10-15,18,25-26,29H,1,5,8-9,16-17H2,2H3;3-4H,1-2H2
InChIKeyLEUSAQSKNRDBHP-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.68
Rot. Bonds8

About buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol

buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol (PubChem CID 143075710) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol.

Molecular Properties

Compound Namebuta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol
PubChem CID143075710
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Namebuta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol
SMILESC=CC=C.C=Cc1c(C)c(-c2ccccc2)cn1S(=O)(=O)c1ccc(C(O)NN2CCCCC2)cc1
InChIInChI=1S/C25H29N3O3S.C4H6/c1-3-24-19(2)23(20-10-6-4-7-11-20)18-28(24)32(30,31)22-14-12-21(13-15-22)25(29)26-27-16-8-5-9-17-27;1-3-4-2/h3-4,6-7,10-15,18,25-26,29H,1,5,8-9,16-17H2,2H3;3-4H,1-2H2
InChIKeyLEUSAQSKNRDBHP-UHFFFAOYSA-N
XLogP5.68
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol?
The IUPAC name of buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol (CID 143075710) is buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol.
What is the SMILES notation for buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol?
The canonical SMILES for buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol is C=CC=C.C=Cc1c(C)c(-c2ccccc2)cn1S(=O)(=O)c1ccc(C(O)NN2CCCCC2)cc1.
What is the InChIKey of buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol?
The InChIKey is LEUSAQSKNRDBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S.C4H6/c1-3-24-19(2)23(20-10-6-4-7-11-20)18-28(24)32(30,31)22-14-12-21(13-15-22)25(29)26-27-16-8-5-9-17-27;1-3-4-2/h3-4,6-7,10-15,18,25-26,29H,1,5,8-9,16-17H2,2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol?
buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol has a molecular weight of 505.68 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;[4-(2-ethenyl-3-methyl-4-phenylpyrrol-1-yl)sulfonylphenyl]-(piperidin-1-ylamino)methanol is sourced from PubChem (CID 143075710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).