[(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid

C19H27ClFN3O6S — CID 68839709

IUPAC[(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC1CCCCC1)C(=O)NC[C@@H](O)CNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C19H27ClFN3O6S/c20-15-9-13(21)6-7-17(15)31(29,30)23-11-14(25)10-22-18(26)16(24-19(27)28)8-12-4-2-1-3-5-12/h6-7,9,12,14,16,23-25H,1-5,8,10-11H2,(H,22,26)(H,27,28)/t14-,16+/m1/s1
InChIKeyQORQRHKTQWYQSB-ZBFHGGJFSA-N
MW479.96 g/mol
LogP1.84
Rot. Bonds10

About [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 68839709) has the molecular formula C19H27ClFN3O6S and a molecular weight of 479.96 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
PubChem CID68839709
Molecular FormulaC19H27ClFN3O6S
Molecular Weight479.96 g/mol
Exact Mass479.13
IUPAC Name[(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC1CCCCC1)C(=O)NC[C@@H](O)CNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C19H27ClFN3O6S/c20-15-9-13(21)6-7-17(15)31(29,30)23-11-14(25)10-22-18(26)16(24-19(27)28)8-12-4-2-1-3-5-12/h6-7,9,12,14,16,23-25H,1-5,8,10-11H2,(H,22,26)(H,27,28)/t14-,16+/m1/s1
InChIKeyQORQRHKTQWYQSB-ZBFHGGJFSA-N
XLogP1.84
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexylpropanamide
CID 69438653
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide
CID 11526778
[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
CID 18418754
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(3-cyclopropylpropanoylamino)-4-methylpentanamide
CID 11576514
3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936858
2-chloro-N-cyclopentyloxy-4-fluorobenzenesulfonamide
CID 83229495
2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62695010
cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate
CID 163484743
N-(2-amino-1-cyclohexylethyl)-2-chloro-4-fluorobenzenesulfonamide;hydrochloride
CID 119983782
2-chloro-N-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]ethyl]-4-fluorobenzenesulfonamide
CID 52565640
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 18421751
2-chloro-4-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824623

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid (CID 68839709) is [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid is O=C(O)N[C@@H](CC1CCCCC1)C(=O)NC[C@@H](O)CNS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is QORQRHKTQWYQSB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H27ClFN3O6S/c20-15-9-13(21)6-7-17(15)31(29,30)23-11-14(25)10-22-18(26)16(24-19(27)28)8-12-4-2-1-3-5-12/h6-7,9,12,14,16,23-25H,1-5,8,10-11H2,(H,22,26)(H,27,28)/t14-,16+/m1/s1.
What are the key properties of [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 479.96 g/mol, XLogP of 1.84, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68839709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).