1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole

C27H31FN4O4S2 — CID 118064883

IUPAC1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole
SMILESCS(=O)(=O)CCCCN1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C27H31FN4O4S2/c1-37(33,34)16-6-5-13-30-14-11-23(12-15-30)31-19-21(18-29-31)26-20-32(27-17-22(28)9-10-25(26)27)38(35,36)24-7-3-2-4-8-24/h2-4,7-10,17-20,23H,5-6,11-16H2,1H3
InChIKeyUJQNHNZTMJDXKH-UHFFFAOYSA-N
MW558.70 g/mol
LogP4.34
Rot. Bonds9

About 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole

1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole (PubChem CID 118064883) has the molecular formula C27H31FN4O4S2 and a molecular weight of 558.70 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole
PubChem CID118064883
Molecular FormulaC27H31FN4O4S2
Molecular Weight558.70 g/mol
Exact Mass558.18
IUPAC Name1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole
SMILESCS(=O)(=O)CCCCN1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C27H31FN4O4S2/c1-37(33,34)16-6-5-13-30-14-11-23(12-15-30)31-19-21(18-29-31)26-20-32(27-17-22(28)9-10-25(26)27)38(35,36)24-7-3-2-4-8-24/h2-4,7-10,17-20,23H,5-6,11-16H2,1H3
InChIKeyUJQNHNZTMJDXKH-UHFFFAOYSA-N
XLogP4.34
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 118065096
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide
CID 118060632
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]-N-methylcyclobutane-1-carboxamide
CID 118060230
1-[4-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]piperazin-1-yl]ethanone
CID 118060143
N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]methanesulfonamide
CID 118060438
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid
CID 118064766
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]acetamide
CID 118060424
1-(benzenesulfonyl)-6-fluoro-3-(6-piperidin-1-yl-3-pyridinyl)indole
CID 162101082
4-[5-[1-(benzenesulfonyl)-3-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-methyl-2-pyridinyl]morpholine
CID 170065512
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
N'-[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]ethane-1,2-diamine
CID 118293137
1-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]phenyl]-3-chloropropan-2-one
CID 160618600

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole (CID 118064883) is 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole is CS(=O)(=O)CCCCN1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole?
The InChIKey is UJQNHNZTMJDXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4S2/c1-37(33,34)16-6-5-13-30-14-11-23(12-15-30)31-19-21(18-29-31)26-20-32(27-17-22(28)9-10-25(26)27)38(35,36)24-7-3-2-4-8-24/h2-4,7-10,17-20,23H,5-6,11-16H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole?
1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole has a molecular weight of 558.70 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole is sourced from PubChem (CID 118064883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).