N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

C30H35N3O2S — CID 58582783

IUPACN-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4ccccc4[C@@H]3C2)CC1)c1cccc2ccccc12
InChIInChI=1S/C30H35N3O2S/c34-36(35,29-11-5-8-23-6-2-4-10-26(23)29)32-20-22-14-12-21(13-15-22)19-31-30-18-27-25-9-3-1-7-24(25)16-17-28(27)33-30/h1-11,21-22,27-28,32H,12-20H2,(H,31,33)/t21?,22?,27-,28+/m0/s1
InChIKeyMIYWCZQVLXGWAD-DNJVEXKQSA-N
MW501.70 g/mol
LogP5.41
Rot. Bonds6

About N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 58582783) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
PubChem CID58582783
Molecular FormulaC30H35N3O2S
Molecular Weight501.70 g/mol
Exact Mass501.24
IUPAC NameN-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4ccccc4[C@@H]3C2)CC1)c1cccc2ccccc12
InChIInChI=1S/C30H35N3O2S/c34-36(35,29-11-5-8-23-6-2-4-10-26(23)29)32-20-22-14-12-21(13-15-22)19-31-30-18-27-25-9-3-1-7-24(25)16-17-28(27)33-30/h1-11,21-22,27-28,32H,12-20H2,(H,31,33)/t21?,22?,27-,28+/m0/s1
InChIKeyMIYWCZQVLXGWAD-DNJVEXKQSA-N
XLogP5.41
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 58582783) is N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is O=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4ccccc4[C@@H]3C2)CC1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is MIYWCZQVLXGWAD-DNJVEXKQSA-N. The full InChI is InChI=1S/C30H35N3O2S/c34-36(35,29-11-5-8-23-6-2-4-10-26(23)29)32-20-22-14-12-21(13-15-22)19-31-30-18-27-25-9-3-1-7-24(25)16-17-28(27)33-30/h1-11,21-22,27-28,32H,12-20H2,(H,31,33)/t21?,22?,27-,28+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 501.70 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 58582783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).