9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate

C32H33ClN4O6S — CID 118540597

IUPAC9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1O
InChIInChI=1S/C32H33ClN4O6S/c1-20-7-6-12-27(20)34-31(39)35-28-14-13-26(33)30(29(28)38)44(41,42)37-17-15-36(16-18-37)32(40)43-19-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,7-11,13-14,25,27,38H,6,12,15-19H2,1H3,(H2,34,35,39)/t27-/m1/s1
InChIKeyBAFNGKZBNMQGSJ-HHHXNRCGSA-N
MW637.16 g/mol
LogP5.53
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate

9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 118540597) has the molecular formula C32H33ClN4O6S and a molecular weight of 637.16 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID118540597
Molecular FormulaC32H33ClN4O6S
Molecular Weight637.16 g/mol
Exact Mass636.18
IUPAC Name9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1O
InChIInChI=1S/C32H33ClN4O6S/c1-20-7-6-12-27(20)34-31(39)35-28-14-13-26(33)30(29(28)38)44(41,42)37-17-15-36(16-18-37)32(40)43-19-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,7-11,13-14,25,27,38H,6,12,15-19H2,1H3,(H2,34,35,39)/t27-/m1/s1
InChIKeyBAFNGKZBNMQGSJ-HHHXNRCGSA-N
XLogP5.53
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793
1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
CID 118554797
1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 144967279
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123814705
4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 165470136
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
CID 123701572
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
9H-fluoren-9-ylmethyl 4-carbonochloridoylpiperidine-1-carboxylate
CID 86647451
1-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 129316015

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate (CID 118540597) is 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1O.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is BAFNGKZBNMQGSJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H33ClN4O6S/c1-20-7-6-12-27(20)34-31(39)35-28-14-13-26(33)30(29(28)38)44(41,42)37-17-15-36(16-18-37)32(40)43-19-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,7-11,13-14,25,27,38H,6,12,15-19H2,1H3,(H2,34,35,39)/t27-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate?
9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 637.16 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 118540597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).