N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide

C23H33N3O5S — CID 123166112

IUPACN-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)C23C=CC2C=CCCCCCCC(=O)N2CCCC2C(=O)N3)CC1
InChIInChI=1S/C23H33N3O5S/c1-22(14-15-22)32(30,31)25-21(29)23-13-12-17(23)9-6-4-2-3-5-7-11-19(27)26-16-8-10-18(26)20(28)24-23/h6,9,12-13,17-18H,2-5,7-8,10-11,14-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyKXQAAFDXYGZUSJ-UHFFFAOYSA-N
MW463.60 g/mol
LogP1.93
Rot. Bonds3

About N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide

N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide (PubChem CID 123166112) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide
PubChem CID123166112
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC NameN-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)C23C=CC2C=CCCCCCCC(=O)N2CCCC2C(=O)N3)CC1
InChIInChI=1S/C23H33N3O5S/c1-22(14-15-22)32(30,31)25-21(29)23-13-12-17(23)9-6-4-2-3-5-7-11-19(27)26-16-8-10-18(26)20(28)24-23/h6,9,12-13,17-18H,2-5,7-8,10-11,14-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyKXQAAFDXYGZUSJ-UHFFFAOYSA-N
XLogP1.93
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,6S,7Z)-N-methylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 163919151
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70318937
(1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70292441
N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide
CID 123836554
(7Z)-18-hydroxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 142701030
tert-butyl N-[19-[4-ethyl-6-hydroxy-2-(trifluoromethyl)quinolin-3-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate
CID 123395851
tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate
CID 142505593
19-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylthiophene-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide
CID 123204186
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 121382271
[2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120903
(1S,4R,6R,7Z,14S)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554302
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 143401201

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide?
The IUPAC name of N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide (CID 123166112) is N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide.
What is the SMILES notation for N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide?
The canonical SMILES for N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide is CC1(S(=O)(=O)NC(=O)C23C=CC2C=CCCCCCCC(=O)N2CCCC2C(=O)N3)CC1.
What is the InChIKey of N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide?
The InChIKey is KXQAAFDXYGZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-22(14-15-22)32(30,31)25-21(29)23-13-12-17(23)9-6-4-2-3-5-7-11-19(27)26-16-8-10-18(26)20(28)24-23/h6,9,12-13,17-18H,2-5,7-8,10-11,14-16H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide?
N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)sulfonyl-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-4-carboxamide is sourced from PubChem (CID 123166112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).