N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide

C23H29ClN4O4S — CID 57399315

IUPACN-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide
SMILESNCC1CCCN(C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
InChIInChI=1S/C23H29ClN4O4S/c24-19-7-5-18-12-20(8-6-17(18)11-19)33(31,32)26-21-4-2-10-28(23(21)30)15-22(29)27-9-1-3-16(13-25)14-27/h5-8,11-12,16,21,26H,1-4,9-10,13-15,25H2/t16?,21-/m0/s1
InChIKeySHXDPZNFPDZZSN-MRNPHLECSA-N
MW493.03 g/mol
LogP1.96
Rot. Bonds6

About N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide

N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide (PubChem CID 57399315) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide
PubChem CID57399315
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC NameN-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide
SMILESNCC1CCCN(C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
InChIInChI=1S/C23H29ClN4O4S/c24-19-7-5-18-12-20(8-6-17(18)11-19)33(31,32)26-21-4-2-10-28(23(21)30)15-22(29)27-9-1-3-16(13-25)14-27/h5-8,11-12,16,21,26H,1-4,9-10,13-15,25H2/t16?,21-/m0/s1
InChIKeySHXDPZNFPDZZSN-MRNPHLECSA-N
XLogP1.96
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056587
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581375
6-chloro-N-[2-oxo-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581417
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 20580878
2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 59056535
6-chloro-N-[(3S)-1-[2-[(4R)-5-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 91188639
6-chloro-N-[2-oxo-1-[2-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 20581407
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 57392348
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(piperidine-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 57394177
6-chloro-N-[(3S)-1-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056647
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-[7-(5-oxopyrrolidine-3-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
CID 59056934
methyl (2S,4R)-1-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 59056894

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide?
The IUPAC name of N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide (CID 57399315) is N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide is NCC1CCCN(C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1.
What is the InChIKey of N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide?
The InChIKey is SHXDPZNFPDZZSN-MRNPHLECSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c24-19-7-5-18-12-20(8-6-17(18)11-19)33(31,32)26-21-4-2-10-28(23(21)30)15-22(29)27-9-1-3-16(13-25)14-27/h5-8,11-12,16,21,26H,1-4,9-10,13-15,25H2/t16?,21-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide?
N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide has a molecular weight of 493.03 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-6-chloronaphthalene-2-sulfonamide is sourced from PubChem (CID 57399315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).