N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide

C27H31N3O5S — CID 16813378

IUPACN-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide
SMILESC=C(C)CN1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C27H31N3O5S/c1-19(2)18-29-13-15-30(16-14-29)25(31)9-6-12-28(3)36(34,35)20-10-11-23-24(17-20)27(33)22-8-5-4-7-21(22)26(23)32/h4-5,7-8,10-11,17H,1,6,9,12-16,18H2,2-3H3
InChIKeyPDKYUHFKXTVKTI-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.58
Rot. Bonds8

About N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide

N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide (PubChem CID 16813378) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide
PubChem CID16813378
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide
SMILESC=C(C)CN1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C27H31N3O5S/c1-19(2)18-29-13-15-30(16-14-29)25(31)9-6-12-28(3)36(34,35)20-10-11-23-24(17-20)27(33)22-8-5-4-7-21(22)26(23)32/h4-5,7-8,10-11,17H,1,6,9,12-16,18H2,2-3H3
InChIKeyPDKYUHFKXTVKTI-UHFFFAOYSA-N
XLogP2.58
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide?
The IUPAC name of N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide (CID 16813378) is N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide.
What is the SMILES notation for N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide?
The canonical SMILES for N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide is C=C(C)CN1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide?
The InChIKey is PDKYUHFKXTVKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-19(2)18-29-13-15-30(16-14-29)25(31)9-6-12-28(3)36(34,35)20-10-11-23-24(17-20)27(33)22-8-5-4-7-21(22)26(23)32/h4-5,7-8,10-11,17H,1,6,9,12-16,18H2,2-3H3.
What are the key properties of N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide?
N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide has a molecular weight of 509.63 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-oxobutyl]-9,10-dioxoanthracene-2-sulfonamide is sourced from PubChem (CID 16813378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).