2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine

C28H34ClN5O4S — CID 10698312

IUPAC2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine
SMILESCC1(C)Oc2ccc(S(=O)(=O)N3CCCC4CCCCC43)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C28H34ClN5O4S/c1-28(2)26(35)25(33-27(31-17-30)32-20-11-9-19(29)10-12-20)22-16-21(13-14-24(22)38-28)39(36,37)34-15-5-7-18-6-3-4-8-23(18)34/h9-14,16,18,23,25-26,35H,3-8,15H2,1-2H3,(H2,31,32,33)/t18?,23?,25-,26+/m1/s1
InChIKeyKDYMNODHGGHMKO-HEOMDQNJSA-N
MW572.13 g/mol
LogP4.80
Rot. Bonds4

About 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine

2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine (PubChem CID 10698312) has the molecular formula C28H34ClN5O4S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine.

Molecular Properties

Compound Name2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine
PubChem CID10698312
Molecular FormulaC28H34ClN5O4S
Molecular Weight572.13 g/mol
Exact Mass571.20
IUPAC Name2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine
SMILESCC1(C)Oc2ccc(S(=O)(=O)N3CCCC4CCCCC43)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C28H34ClN5O4S/c1-28(2)26(35)25(33-27(31-17-30)32-20-11-9-19(29)10-12-20)22-16-21(13-14-24(22)38-28)39(36,37)34-15-5-7-18-6-3-4-8-23(18)34/h9-14,16,18,23,25-26,35H,3-8,15H2,1-2H3,(H2,31,32,33)/t18?,23?,25-,26+/m1/s1
InChIKeyKDYMNODHGGHMKO-HEOMDQNJSA-N
XLogP4.80
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-cyano-2-[3-hydroxy-2,2-dimethyl-6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydrochromen-4-yl]guanidine
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(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
N-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926480
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926481
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
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CID 115329975
1-(1,3-benzodioxol-5-ylsulfonyl)-2-cyclopentylpyrrolidine
CID 110871991
1-(3-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
CID 65319145
1-(3-chlorophenyl)sulfonyl-2-cyclobutylpyrrolidine
CID 110871963
N-[5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2-fluorophenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine?
The IUPAC name of 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine (CID 10698312) is 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine.
What is the SMILES notation for 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine?
The canonical SMILES for 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine is CC1(C)Oc2ccc(S(=O)(=O)N3CCCC4CCCCC43)cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine?
The InChIKey is KDYMNODHGGHMKO-HEOMDQNJSA-N. The full InChI is InChI=1S/C28H34ClN5O4S/c1-28(2)26(35)25(33-27(31-17-30)32-20-11-9-19(29)10-12-20)22-16-21(13-14-24(22)38-28)39(36,37)34-15-5-7-18-6-3-4-8-23(18)34/h9-14,16,18,23,25-26,35H,3-8,15H2,1-2H3,(H2,31,32,33)/t18?,23?,25-,26+/m1/s1.
What are the key properties of 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine?
2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine has a molecular weight of 572.13 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-chlorophenyl)-3-cyanoguanidine is sourced from PubChem (CID 10698312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).