(2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid

C23H19ClF2N2O7S — CID 163958904

IUPAC(2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid
SMILESC#C[C@H](NC(=O)CC1(O)CC(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)C1)C(=O)O
InChIInChI=1S/C23H19ClF2N2O7S/c1-2-18(22(31)32)28-20(29)11-23(33)9-14(10-23)36(34,35)19-7-12(3-5-15(19)24)21(30)27-13-4-6-16(25)17(26)8-13/h1,3-8,14,18,33H,9-11H2,(H,27,30)(H,28,29)(H,31,32)/t14?,18-,23?/m0/s1
InChIKeySFTXCIDADGVHDU-SCTWRPTPSA-N
MW540.93 g/mol
LogP2.13
Rot. Bonds8

About (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid

(2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid (PubChem CID 163958904) has the molecular formula C23H19ClF2N2O7S and a molecular weight of 540.93 g/mol. Its IUPAC name is (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid
PubChem CID163958904
Molecular FormulaC23H19ClF2N2O7S
Molecular Weight540.93 g/mol
Exact Mass540.06
IUPAC Name(2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid
SMILESC#C[C@H](NC(=O)CC1(O)CC(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)C1)C(=O)O
InChIInChI=1S/C23H19ClF2N2O7S/c1-2-18(22(31)32)28-20(29)11-23(33)9-14(10-23)36(34,35)19-7-12(3-5-15(19)24)21(30)27-13-4-6-16(25)17(26)8-13/h1,3-8,14,18,33H,9-11H2,(H,27,30)(H,28,29)(H,31,32)/t14?,18-,23?/m0/s1
InChIKeySFTXCIDADGVHDU-SCTWRPTPSA-N
XLogP2.13
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.93
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
CID 130425464
(3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid
CID 174096161
4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736072
8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130402223
(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130397399
4-chloro-N-(3,4-difluorophenyl)-3-(3-hydroxy-3-prop-2-enylcyclobutyl)sulfanylbenzamide
CID 142538086
4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 138479998
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402335
4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736020
4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide
CID 130425133
4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736308
4-chloro-3-[[(1S,2S,7R)-2-ethynyl-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 167247007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid?
The IUPAC name of (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid (CID 163958904) is (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid?
The canonical SMILES for (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid is C#C[C@H](NC(=O)CC1(O)CC(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid?
The InChIKey is SFTXCIDADGVHDU-SCTWRPTPSA-N. The full InChI is InChI=1S/C23H19ClF2N2O7S/c1-2-18(22(31)32)28-20(29)11-23(33)9-14(10-23)36(34,35)19-7-12(3-5-15(19)24)21(30)27-13-4-6-16(25)17(26)8-13/h1,3-8,14,18,33H,9-11H2,(H,27,30)(H,28,29)(H,31,32)/t14?,18-,23?/m0/s1.
What are the key properties of (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid?
(2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid has a molecular weight of 540.93 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-1-hydroxycyclobutyl]acetyl]amino]but-3-ynoic acid is sourced from PubChem (CID 163958904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).