(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C28H29ClN2O5S — CID 124538299

IUPAC(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@H]3C=CC[C@H]32)cc(OC)c1OC
InChIInChI=1S/C28H29ClN2O5S/c1-16-22(29)9-6-10-23(16)31-37(32,33)18-11-12-24-21(15-18)19-7-5-8-20(19)27(30-24)17-13-25(34-2)28(36-4)26(14-17)35-3/h5-7,9-15,19-20,27,30-31H,8H2,1-4H3/t19-,20+,27+/m0/s1
InChIKeySDPNAKLBWFKTDV-ASHZAFPQSA-N
MW541.07 g/mol
LogP6.30
Rot. Bonds7

About (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538299) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538299
Molecular FormulaC28H29ClN2O5S
Molecular Weight541.07 g/mol
Exact Mass540.15
IUPAC Name(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@H]3C=CC[C@H]32)cc(OC)c1OC
InChIInChI=1S/C28H29ClN2O5S/c1-16-22(29)9-6-10-23(16)31-37(32,33)18-11-12-24-21(15-18)19-7-5-8-20(19)27(30-24)17-13-25(34-2)28(36-4)26(14-17)35-3/h5-7,9-15,19-20,27,30-31H,8H2,1-4H3/t19-,20+,27+/m0/s1
InChIKeySDPNAKLBWFKTDV-ASHZAFPQSA-N
XLogP6.30
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 110209001
4-[8-[(3-chloro-2-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 2975144
(3aR,4R,9bS)-N-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 25045148
(3aS,4S,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6559791
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193558
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538258
(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193564
4-(2,3-dichlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241238
8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236909
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547513
(3aR,4S,9bS)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11836918
(3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193560

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538299) is (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1cc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@H]3C=CC[C@H]32)cc(OC)c1OC.
What is the InChIKey of (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is SDPNAKLBWFKTDV-ASHZAFPQSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-16-22(29)9-6-10-23(16)31-37(32,33)18-11-12-24-21(15-18)19-7-5-8-20(19)27(30-24)17-13-25(34-2)28(36-4)26(14-17)35-3/h5-7,9-15,19-20,27,30-31H,8H2,1-4H3/t19-,20+,27+/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 541.07 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).