2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid

C20H17FN4O4S — CID 118064766

IUPAC2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid
SMILESO=C(O)NCCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C20H17FN4O4S/c21-15-6-7-17-18(14-11-23-24(12-14)9-8-22-20(26)27)13-25(19(17)10-15)30(28,29)16-4-2-1-3-5-16/h1-7,10-13,22H,8-9H2,(H,26,27)
InChIKeyAGESXFUOKKZTAV-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.15
Rot. Bonds6

About 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid

2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid (PubChem CID 118064766) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid
PubChem CID118064766
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC Name2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid
SMILESO=C(O)NCCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1
InChIInChI=1S/C20H17FN4O4S/c21-15-6-7-17-18(14-11-23-24(12-14)9-8-22-20(26)27)13-25(19(17)10-15)30(28,29)16-4-2-1-3-5-16/h1-7,10-13,22H,8-9H2,(H,26,27)
InChIKeyAGESXFUOKKZTAV-UHFFFAOYSA-N
XLogP3.15
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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]acetamide
CID 118060424
1-[4-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]piperazin-1-yl]ethanone
CID 118060143
N'-[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]ethane-1,2-diamine
CID 118293137
[2-[2-amino-5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]anilino]-2-oxoethyl]carbamic acid
CID 118386337
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-(benzenesulfonyl)-6-fluoro-3-[1-[1-(4-methylsulfonylbutyl)piperidin-4-yl]pyrazol-4-yl]indole
CID 118064883
ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
CID 118292990
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
1-(benzenesulfonyl)-6-fluoro-3-(6-piperidin-1-yl-3-pyridinyl)indole
CID 162101082
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 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid (CID 118064766) is 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid is O=C(O)NCCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1.
What is the InChIKey of 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid?
The InChIKey is AGESXFUOKKZTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c21-15-6-7-17-18(14-11-23-24(12-14)9-8-22-20(26)27)13-25(19(17)10-15)30(28,29)16-4-2-1-3-5-16/h1-7,10-13,22H,8-9H2,(H,26,27).
What are the key properties of 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid?
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid has a molecular weight of 428.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid is sourced from PubChem (CID 118064766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).