(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine

C22H22ClF2NO3S — CID 58950060

IUPAC(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@]12CCCN(CC3CC3)[C@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C22H22ClF2NO3S/c23-15-4-6-16(7-5-15)30(27,28)22-10-1-11-26(12-14-2-3-14)19(22)13-29-21-18(25)9-8-17(24)20(21)22/h4-9,14,19H,1-3,10-13H2/t19-,22+/m0/s1
InChIKeyISEZCDOZSNMUEN-SIKLNZKXSA-N
MW453.94 g/mol
LogP4.55
Rot. Bonds4

About (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine

(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine (PubChem CID 58950060) has the molecular formula C22H22ClF2NO3S and a molecular weight of 453.94 g/mol. Its IUPAC name is (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine
PubChem CID58950060
Molecular FormulaC22H22ClF2NO3S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Name(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@]12CCCN(CC3CC3)[C@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C22H22ClF2NO3S/c23-15-4-6-16(7-5-15)30(27,28)22-10-1-11-26(12-14-2-3-14)19(22)13-29-21-18(25)9-8-17(24)20(21)22/h4-9,14,19H,1-3,10-13H2/t19-,22+/m0/s1
InChIKeyISEZCDOZSNMUEN-SIKLNZKXSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?
The IUPAC name of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine (CID 58950060) is (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine.
What is the SMILES notation for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?
The canonical SMILES for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine is O=S(=O)(c1ccc(Cl)cc1)[C@]12CCCN(CC3CC3)[C@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?
The InChIKey is ISEZCDOZSNMUEN-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H22ClF2NO3S/c23-15-4-6-16(7-5-15)30(27,28)22-10-1-11-26(12-14-2-3-14)19(22)13-29-21-18(25)9-8-17(24)20(21)22/h4-9,14,19H,1-3,10-13H2/t19-,22+/m0/s1.
What are the key properties of (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?
(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine has a molecular weight of 453.94 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-4-(cyclopropylmethyl)-7,10-difluoro-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine is sourced from PubChem (CID 58950060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).