N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide

C22H29ClN4O5S — CID 155413358

IUPACN-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide
SMILESCOC[C@H](C)Oc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(S(N)(=O)=O)C1
InChIInChI=1S/C22H29ClN4O5S/c1-14(2)16-7-5-6-8-17(16)22(12-27(13-22)33(24,29)30)21(28)26-18-10-25-20(23)9-19(18)32-15(3)11-31-4/h5-10,14-15H,11-13H2,1-4H3,(H,26,28)(H2,24,29,30)/t15-/m0/s1
InChIKeyAYJRJQCBOBCJLO-HNNXBMFYSA-N
MW497.02 g/mol
LogP2.67
Rot. Bonds9

About N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide

N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide (PubChem CID 155413358) has the molecular formula C22H29ClN4O5S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide
PubChem CID155413358
Molecular FormulaC22H29ClN4O5S
Molecular Weight497.02 g/mol
Exact Mass496.15
IUPAC NameN-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide
SMILESCOC[C@H](C)Oc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(S(N)(=O)=O)C1
InChIInChI=1S/C22H29ClN4O5S/c1-14(2)16-7-5-6-8-17(16)22(12-27(13-22)33(24,29)30)21(28)26-18-10-25-20(23)9-19(18)32-15(3)11-31-4/h5-10,14-15H,11-13H2,1-4H3,(H,26,28)(H2,24,29,30)/t15-/m0/s1
InChIKeyAYJRJQCBOBCJLO-HNNXBMFYSA-N
XLogP2.67
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
CID 155743611
N-(6-chloro-4-methoxy-3-pyridinyl)-3-(6-fluoro-3-propan-2-yl-2-pyridinyl)-1-sulfamoylazetidine-3-carboxamide
CID 155413052
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
2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210954
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
4-fluoro-5-methyl-2-[[3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carbonyl]amino]benzoic acid
CID 177211352
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
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide?
The IUPAC name of N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide (CID 155413358) is N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide.
What is the SMILES notation for N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide?
The canonical SMILES for N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide is COC[C@H](C)Oc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(S(N)(=O)=O)C1.
What is the InChIKey of N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide?
The InChIKey is AYJRJQCBOBCJLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29ClN4O5S/c1-14(2)16-7-5-6-8-17(16)22(12-27(13-22)33(24,29)30)21(28)26-18-10-25-20(23)9-19(18)32-15(3)11-31-4/h5-10,14-15H,11-13H2,1-4H3,(H,26,28)(H2,24,29,30)/t15-/m0/s1.
What are the key properties of N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide?
N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide is sourced from PubChem (CID 155413358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).