N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide

C25H30ClN3O2S2 — CID 142105570

IUPACN-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide
SMILESC/C(Cl)=C\CSc1c(C(C)C)c(CNS(=O)(=O)c2ccccc2)c(C)n1Cc1ccncc1
InChIInChI=1S/C25H30ClN3O2S2/c1-18(2)24-23(16-28-33(30,31)22-8-6-5-7-9-22)20(4)29(17-21-10-13-27-14-11-21)25(24)32-15-12-19(3)26/h5-14,18,28H,15-17H2,1-4H3/b19-12+
InChIKeyGBRNNRXYFZZXKA-XDHOZWIPSA-N
MW504.12 g/mol
LogP6.08
Rot. Bonds10

About N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide

N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide (PubChem CID 142105570) has the molecular formula C25H30ClN3O2S2 and a molecular weight of 504.12 g/mol. Its IUPAC name is N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide
PubChem CID142105570
Molecular FormulaC25H30ClN3O2S2
Molecular Weight504.12 g/mol
Exact Mass503.15
IUPAC NameN-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide
SMILESC/C(Cl)=C\CSc1c(C(C)C)c(CNS(=O)(=O)c2ccccc2)c(C)n1Cc1ccncc1
InChIInChI=1S/C25H30ClN3O2S2/c1-18(2)24-23(16-28-33(30,31)22-8-6-5-7-9-22)20(4)29(17-21-10-13-27-14-11-21)25(24)32-15-12-19(3)26/h5-14,18,28H,15-17H2,1-4H3/b19-12+
InChIKeyGBRNNRXYFZZXKA-XDHOZWIPSA-N
XLogP6.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.12
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide (CID 142105570) is N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide is C/C(Cl)=C\CSc1c(C(C)C)c(CNS(=O)(=O)c2ccccc2)c(C)n1Cc1ccncc1.
What is the InChIKey of N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide?
The InChIKey is GBRNNRXYFZZXKA-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H30ClN3O2S2/c1-18(2)24-23(16-28-33(30,31)22-8-6-5-7-9-22)20(4)29(17-21-10-13-27-14-11-21)25(24)32-15-12-19(3)26/h5-14,18,28H,15-17H2,1-4H3/b19-12+.
What are the key properties of N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide?
N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide has a molecular weight of 504.12 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 142105570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).