N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide

C28H25ClN4O3S2 — CID 140660984

IUPACN-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESN#Cc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cncc(Cl)c4)cc3C3(CCSCC3)C2C2CC2)c1
InChIInChI=1S/C28H25ClN4O3S2/c29-21-14-22(17-31-16-21)32-27(34)20-6-7-25-24(13-20)28(8-10-37-11-9-28)26(19-4-5-19)33(25)38(35,36)23-3-1-2-18(12-23)15-30/h1-3,6-7,12-14,16-17,19,26H,4-5,8-11H2,(H,32,34)
InChIKeyDTVIFKCIMRDUIZ-UHFFFAOYSA-N
MW565.12 g/mol
LogP5.61
Rot. Bonds5

About N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide

N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 140660984) has the molecular formula C28H25ClN4O3S2 and a molecular weight of 565.12 g/mol. Its IUPAC name is N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide
PubChem CID140660984
Molecular FormulaC28H25ClN4O3S2
Molecular Weight565.12 g/mol
Exact Mass564.11
IUPAC NameN-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide
SMILESN#Cc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cncc(Cl)c4)cc3C3(CCSCC3)C2C2CC2)c1
InChIInChI=1S/C28H25ClN4O3S2/c29-21-14-22(17-31-16-21)32-27(34)20-6-7-25-24(13-20)28(8-10-37-11-9-28)26(19-4-5-19)33(25)38(35,36)23-3-1-2-18(12-23)15-30/h1-3,6-7,12-14,16-17,19,26H,4-5,8-11H2,(H,32,34)
InChIKeyDTVIFKCIMRDUIZ-UHFFFAOYSA-N
XLogP5.61
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-(3-sulfamoylphenyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721545
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
3-[[2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667545
1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179114
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 142721562
methyl 3-[[2-cyclopropyl-1',1'-dioxo-1-[3-(trifluoromethoxy)phenyl]sulfonylspiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoate
CID 71666390
3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667544
2-cyclopropyl-4'-hydroxy-1-(3-methoxyphenyl)sulfonyl-N-(1,3-oxazol-2-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113021
1'-acetyl-N-(5-chloro-2-fluorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179044
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-[3-(difluoromethoxy)phenyl]sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275804
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179055
2-cyclopropyl-N-[(3-fluoro-2-pyridinyl)methyl]-1-(3-methoxyphenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71667681

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
The IUPAC name of N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 140660984) is N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide.
What is the SMILES notation for N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
The canonical SMILES for N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide is N#Cc1cccc(S(=O)(=O)N2c3ccc(C(=O)Nc4cncc(Cl)c4)cc3C3(CCSCC3)C2C2CC2)c1.
What is the InChIKey of N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
The InChIKey is DTVIFKCIMRDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S2/c29-21-14-22(17-31-16-21)32-27(34)20-6-7-25-24(13-20)28(8-10-37-11-9-28)26(19-4-5-19)33(25)38(35,36)23-3-1-2-18(12-23)15-30/h1-3,6-7,12-14,16-17,19,26H,4-5,8-11H2,(H,32,34).
What are the key properties of N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide?
N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 565.12 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3-pyridinyl)-1-(3-cyanophenyl)sulfonyl-2-cyclopropylspiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 140660984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).