N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide

C42H58N4O3S — CID 68641271

IUPACN-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCCCCCCCCCCCCCCCCNCC1(S(=O)(=O)n2ccc(C=CC(=O)Nc3ccccc3N)c2)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C42H58N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-31-44-35-42(30-21-24-38(33-42)37-22-16-15-17-23-37)50(48,49)46-32-29-36(34-46)27-28-41(47)45-40-26-19-18-25-39(40)43/h15-19,21-30,32,34,44H,2-14,20,31,33,35,43H2,1H3,(H,45,47)
InChIKeyAURTUXYWHJNWPK-UHFFFAOYSA-N
MW699.02 g/mol
LogP9.75
Rot. Bonds23

About N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide

N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 68641271) has the molecular formula C42H58N4O3S and a molecular weight of 699.02 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID68641271
Molecular FormulaC42H58N4O3S
Molecular Weight699.02 g/mol
Exact Mass698.42
IUPAC NameN-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCCCCCCCCCCCCCCCCNCC1(S(=O)(=O)n2ccc(C=CC(=O)Nc3ccccc3N)c2)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C42H58N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-31-44-35-42(30-21-24-38(33-42)37-22-16-15-17-23-37)50(48,49)46-32-29-36(34-46)27-28-41(47)45-40-26-19-18-25-39(40)43/h15-19,21-30,32,34,44H,2-14,20,31,33,35,43H2,1H3,(H,45,47)
InChIKeyAURTUXYWHJNWPK-UHFFFAOYSA-N
XLogP9.75
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.02
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 68641271) is N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide is CCCCCCCCCCCCCCCCNCC1(S(=O)(=O)n2ccc(C=CC(=O)Nc3ccccc3N)c2)C=CC=C(c2ccccc2)C1.
What is the InChIKey of N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is AURTUXYWHJNWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-31-44-35-42(30-21-24-38(33-42)37-22-16-15-17-23-37)50(48,49)46-32-29-36(34-46)27-28-41(47)45-40-26-19-18-25-39(40)43/h15-19,21-30,32,34,44H,2-14,20,31,33,35,43H2,1H3,(H,45,47).
What are the key properties of N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 699.02 g/mol, XLogP of 9.75, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 68641271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).