N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide

C20H30ClN3O4S2 — CID 67881473

IUPACN-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCS(=O)(=O)N1CCC[C@H]2CN3CCc4c(Cl)cccc4[C@@H]3C[C@H]21
InChIInChI=1S/C20H30ClN3O4S2/c1-29(25,26)22-9-4-12-30(27,28)24-10-3-5-15-14-23-11-8-16-17(6-2-7-18(16)21)20(23)13-19(15)24/h2,6-7,15,19-20,22H,3-5,8-14H2,1H3/t15-,19+,20-/m0/s1
InChIKeyBWSRGHPNDWGQKK-BEVDRBHNSA-N
MW476.06 g/mol
LogP1.99
Rot. Bonds6

About N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide

N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide (PubChem CID 67881473) has the molecular formula C20H30ClN3O4S2 and a molecular weight of 476.06 g/mol. Its IUPAC name is N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide
PubChem CID67881473
Molecular FormulaC20H30ClN3O4S2
Molecular Weight476.06 g/mol
Exact Mass475.14
IUPAC NameN-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCS(=O)(=O)N1CCC[C@H]2CN3CCc4c(Cl)cccc4[C@@H]3C[C@H]21
InChIInChI=1S/C20H30ClN3O4S2/c1-29(25,26)22-9-4-12-30(27,28)24-10-3-5-15-14-23-11-8-16-17(6-2-7-18(16)21)20(23)13-19(15)24/h2,6-7,15,19-20,22H,3-5,8-14H2,1H3/t15-,19+,20-/m0/s1
InChIKeyBWSRGHPNDWGQKK-BEVDRBHNSA-N
XLogP1.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.06
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[[(8aS,12aR,13aS)-3-hydroxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide
CID 67881688
N-[4-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]butyl]methanesulfonamide
CID 67881620
(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3,4-dimethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881415
(8aR,12aS,13aS)-3-ethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881507
(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881661
(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-propan-2-yloxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881723
(1S,15R,20S)-19-[3-(dimethylsulfamoylamino)propylsulfonyl]-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 67881517
N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide
CID 67881736
(8aS,12aR,13aS)-2,3-diethoxy-12-[3-(sulfamoylamino)propylsulfonyl]-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881495
(8aR,12aS,13aS)-12-(3-chloropropylsulfonyl)-3-ethoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 57100122
2-[[(8aR,12aS,13aR)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]ethanol;hydrochloride
CID 67870559
(8aS,12aR,13aS)-12-[3-(dimethylsulfamoylamino)propylsulfonyl]-3-hexoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 67881595

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide (CID 67881473) is N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide is CS(=O)(=O)NCCCS(=O)(=O)N1CCC[C@H]2CN3CCc4c(Cl)cccc4[C@@H]3C[C@H]21.
What is the InChIKey of N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide?
The InChIKey is BWSRGHPNDWGQKK-BEVDRBHNSA-N. The full InChI is InChI=1S/C20H30ClN3O4S2/c1-29(25,26)22-9-4-12-30(27,28)24-10-3-5-15-14-23-11-8-16-17(6-2-7-18(16)21)20(23)13-19(15)24/h2,6-7,15,19-20,22H,3-5,8-14H2,1H3/t15-,19+,20-/m0/s1.
What are the key properties of N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide?
N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide has a molecular weight of 476.06 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(8aS,12aR,13aS)-4-chloro-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propyl]methanesulfonamide is sourced from PubChem (CID 67881473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).