6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C32H47ClN6O4S — CID 90744351

IUPAC6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESC[C@@H](C(=O)N1CC2CC(CN(CCN(C)C)C2)C1)N1CCC(N(CCN(C)C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C32H47ClN6O4S/c1-23(31(40)37-21-24-16-25(22-37)20-36(19-24)14-12-34(2)3)38-11-10-30(32(38)41)39(15-13-35(4)5)44(42,43)29-9-7-26-17-28(33)8-6-27(26)18-29/h6-9,17-18,23-25,30H,10-16,19-22H2,1-5H3/t23-,24?,25?,30?/m0/s1
InChIKeyDHJQGOUQFFRETF-SATHZWPVSA-N
MW647.29 g/mol
LogP2.38
Rot. Bonds11

About 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 90744351) has the molecular formula C32H47ClN6O4S and a molecular weight of 647.29 g/mol. Its IUPAC name is 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID90744351
Molecular FormulaC32H47ClN6O4S
Molecular Weight647.29 g/mol
Exact Mass646.31
IUPAC Name6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESC[C@@H](C(=O)N1CC2CC(CN(CCN(C)C)C2)C1)N1CCC(N(CCN(C)C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C32H47ClN6O4S/c1-23(31(40)37-21-24-16-25(22-37)20-36(19-24)14-12-34(2)3)38-11-10-30(32(38)41)39(15-13-35(4)5)44(42,43)29-9-7-26-17-28(33)8-6-27(26)18-29/h6-9,17-18,23-25,30H,10-16,19-22H2,1-5H3/t23-,24?,25?,30?/m0/s1
InChIKeyDHJQGOUQFFRETF-SATHZWPVSA-N
XLogP2.38
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 90744351) is 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is C[C@@H](C(=O)N1CC2CC(CN(CCN(C)C)C2)C1)N1CCC(N(CCN(C)C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is DHJQGOUQFFRETF-SATHZWPVSA-N. The full InChI is InChI=1S/C32H47ClN6O4S/c1-23(31(40)37-21-24-16-25(22-37)20-36(19-24)14-12-34(2)3)38-11-10-30(32(38)41)39(15-13-35(4)5)44(42,43)29-9-7-26-17-28(33)8-6-27(26)18-29/h6-9,17-18,23-25,30H,10-16,19-22H2,1-5H3/t23-,24?,25?,30?/m0/s1.
What are the key properties of 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 647.29 g/mol, XLogP of 2.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(dimethylamino)ethyl]-N-[1-[(2S)-1-[7-[2-(dimethylamino)ethyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 90744351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).