N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide

C22H30ClN5O4S — CID 155187936

IUPACN-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide
SMILESCC(C)c1cc(Cl)cc(C(C)CNS(=O)(=O)c2cc(CN3CCOCC3)n(C)n2)c1N=C=O
InChIInChI=1S/C22H30ClN5O4S/c1-15(2)19-9-17(23)10-20(22(19)24-14-29)16(3)12-25-33(30,31)21-11-18(27(4)26-21)13-28-5-7-32-8-6-28/h9-11,15-16,25H,5-8,12-13H2,1-4H3
InChIKeyAKPXIIZAVLVULY-UHFFFAOYSA-N
MW496.03 g/mol
LogP3.08
Rot. Bonds9

About N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide

N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide (PubChem CID 155187936) has the molecular formula C22H30ClN5O4S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide
PubChem CID155187936
Molecular FormulaC22H30ClN5O4S
Molecular Weight496.03 g/mol
Exact Mass495.17
IUPAC NameN-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide
SMILESCC(C)c1cc(Cl)cc(C(C)CNS(=O)(=O)c2cc(CN3CCOCC3)n(C)n2)c1N=C=O
InChIInChI=1S/C22H30ClN5O4S/c1-15(2)19-9-17(23)10-20(22(19)24-14-29)16(3)12-25-33(30,31)21-11-18(27(4)26-21)13-28-5-7-32-8-6-28/h9-11,15-16,25H,5-8,12-13H2,1-4H3
InChIKeyAKPXIIZAVLVULY-UHFFFAOYSA-N
XLogP3.08
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea
CID 157149094
1-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-sulfonamide;hydrochloride
CID 3078101
4-chloro-N-(2-methyl-3-morpholin-4-ylpropyl)benzenesulfonamide
CID 110440458
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-methyl-4-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 178145982
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea
CID 137404286
3-chloro-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]benzenesulfonamide
CID 32683344
1-methyl-N-(2-morpholin-4-ylethyl)-3-propan-2-ylpyrazole-5-carboxamide
CID 70761922
N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
CID 10206908
3,4-dichloro-N-(4-methyl-2-morpholin-4-ylpentyl)benzenesulfonamide
CID 110403316
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
CID 74237864
4-[(6-ethenyl-4-propan-2-yl-3-pyridinyl)methyl]morpholine
CID 171723358
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide?
The IUPAC name of N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide (CID 155187936) is N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide.
What is the SMILES notation for N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide?
The canonical SMILES for N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide is CC(C)c1cc(Cl)cc(C(C)CNS(=O)(=O)c2cc(CN3CCOCC3)n(C)n2)c1N=C=O.
What is the InChIKey of N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide?
The InChIKey is AKPXIIZAVLVULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O4S/c1-15(2)19-9-17(23)10-20(22(19)24-14-29)16(3)12-25-33(30,31)21-11-18(27(4)26-21)13-28-5-7-32-8-6-28/h9-11,15-16,25H,5-8,12-13H2,1-4H3.
What are the key properties of N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide?
N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide has a molecular weight of 496.03 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-isocyanato-3-propan-2-ylphenyl)propyl]-1-methyl-5-(morpholin-4-ylmethyl)pyrazole-3-sulfonamide is sourced from PubChem (CID 155187936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).