N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide

C21H28ClN5O4S — CID 155743611

IUPACN-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
SMILESCOc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(CCNS(N)(=O)=O)C1
InChIInChI=1S/C21H28ClN5O4S/c1-14(2)15-6-4-5-7-16(15)21(12-27(13-21)9-8-25-32(23,29)30)20(28)26-17-11-24-19(22)10-18(17)31-3/h4-7,10-11,14,25H,8-9,12-13H2,1-3H3,(H,26,28)(H2,23,29,30)
InChIKeyCHPCASOTMSYXTA-UHFFFAOYSA-N
MW482.01 g/mol
LogP1.85
Rot. Bonds9

About N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide

N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide (PubChem CID 155743611) has the molecular formula C21H28ClN5O4S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
PubChem CID155743611
Molecular FormulaC21H28ClN5O4S
Molecular Weight482.01 g/mol
Exact Mass481.16
IUPAC NameN-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
SMILESCOc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(CCNS(N)(=O)=O)C1
InChIInChI=1S/C21H28ClN5O4S/c1-14(2)15-6-4-5-7-16(15)21(12-27(13-21)9-8-25-32(23,29)30)20(28)26-17-11-24-19(22)10-18(17)31-3/h4-7,10-11,14,25H,8-9,12-13H2,1-3H3,(H,26,28)(H2,23,29,30)
InChIKeyCHPCASOTMSYXTA-UHFFFAOYSA-N
XLogP1.85
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate
CID 155743614
N-(6-chloro-4-methoxy-3-pyridinyl)-3,3-dimethyl-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 167456287
N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide
CID 155413358
4-[3-[(6-chloro-4-ethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoic acid
CID 155413313
N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 155413280
N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide
CID 155413052
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
CID 146265693
2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210954
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211099
methyl 4-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211084
2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210899

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide?
The IUPAC name of N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide (CID 155743611) is N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide?
The canonical SMILES for N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide is COc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(CCNS(N)(=O)=O)C1.
What is the InChIKey of N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide?
The InChIKey is CHPCASOTMSYXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O4S/c1-14(2)15-6-4-5-7-16(15)21(12-27(13-21)9-8-25-32(23,29)30)20(28)26-17-11-24-19(22)10-18(17)31-3/h4-7,10-11,14,25H,8-9,12-13H2,1-3H3,(H,26,28)(H2,23,29,30).
What are the key properties of N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide?
N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide has a molecular weight of 482.01 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 155743611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).