N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

C18H16ClN3O3S — CID 154633635

IUPACN-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Cl)cc(N(C=O)C4CC4)nc32)cc1
InChIInChI=1S/C18H16ClN3O3S/c1-12-2-6-14(7-3-12)26(24,25)22-9-8-15-16(19)10-17(20-18(15)22)21(11-23)13-4-5-13/h2-3,6-11,13H,4-5H2,1H3
InChIKeyIVYDMVOORMXYLG-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.36
Rot. Bonds5

About N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (PubChem CID 154633635) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.

Molecular Properties

Compound NameN-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
PubChem CID154633635
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC NameN-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Cl)cc(N(C=O)C4CC4)nc32)cc1
InChIInChI=1S/C18H16ClN3O3S/c1-12-2-6-14(7-3-12)26(24,25)22-9-8-15-16(19)10-17(20-18(15)22)21(11-23)13-4-5-13/h2-3,6-11,13H,4-5H2,1H3
InChIKeyIVYDMVOORMXYLG-UHFFFAOYSA-N
XLogP3.36
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130344752
2-chloro-4-(4-fluoro-3-methylphenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 118053070
8-chloro-13-methyl-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one
CID 68523112
CID 164970592
CID 164970592
8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydrochloride
CID 68521709
3-chloro-4-[4-chloro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyaniline
CID 164606555
4-chloro-7-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolo[2,3-d]pyrimidine
CID 175673414
8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride
CID 68523885
N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86706477
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
4-chloro-2-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 86644193
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The IUPAC name of N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (CID 154633635) is N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.
What is the SMILES notation for N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The canonical SMILES for N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is Cc1ccc(S(=O)(=O)n2ccc3c(Cl)cc(N(C=O)C4CC4)nc32)cc1.
What is the InChIKey of N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
The InChIKey is IVYDMVOORMXYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-12-2-6-14(7-3-12)26(24,25)22-9-8-15-16(19)10-17(20-18(15)22)21(11-23)13-4-5-13/h2-3,6-11,13H,4-5H2,1H3.
What are the key properties of N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?
N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide has a molecular weight of 389.86 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is sourced from PubChem (CID 154633635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).