N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen

C28H45ClN6O3S — CID 162106609

IUPACN-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen
SMILESC.CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NCNCC2CCNCC2)CC1.[H][H]
InChIInChI=1S/C27H39ClN6O3S.CH4.H2/c1-38(36,37)32-24-4-2-3-5-26(24)33-14-16-34(17-15-33)27(35)25(18-21-6-8-23(28)9-7-21)31-20-30-19-22-10-12-29-13-11-22;;/h2-9,22,25,29-32H,10-20H2,1H3;1H4;1H/t25-;;/m1../s1
InChIKeyZFPALUNHTPIGJW-KHZPMNTOSA-N
MW581.23 g/mol
LogP2.99
Rot. Bonds11

About N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen

N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen (PubChem CID 162106609) has the molecular formula C28H45ClN6O3S and a molecular weight of 581.23 g/mol. Its IUPAC name is N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen.

Molecular Properties

Compound NameN-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen
PubChem CID162106609
Molecular FormulaC28H45ClN6O3S
Molecular Weight581.23 g/mol
Exact Mass580.30
IUPAC NameN-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen
SMILESC.CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NCNCC2CCNCC2)CC1.[H][H]
InChIInChI=1S/C27H39ClN6O3S.CH4.H2/c1-38(36,37)32-24-4-2-3-5-26(24)33-14-16-34(17-15-33)27(35)25(18-21-6-8-23(28)9-7-21)31-20-30-19-22-10-12-29-13-11-22;;/h2-9,22,25,29-32H,10-20H2,1H3;1H4;1H/t25-;;/m1../s1
InChIKeyZFPALUNHTPIGJW-KHZPMNTOSA-N
XLogP2.99
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.23
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea
CID 21060081
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen
CID 158870377
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 58714315
(2S)-2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 10281832
2-amino-N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 21060102
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 10304327
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
CID 58733025
(3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69073805
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69075325
N-[2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 69076640
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
CID 10208130
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173135481

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen?
The IUPAC name of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen (CID 162106609) is N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen.
What is the SMILES notation for N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen?
The canonical SMILES for N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen is C.CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NCNCC2CCNCC2)CC1.[H][H].
What is the InChIKey of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen?
The InChIKey is ZFPALUNHTPIGJW-KHZPMNTOSA-N. The full InChI is InChI=1S/C27H39ClN6O3S.CH4.H2/c1-38(36,37)32-24-4-2-3-5-26(24)33-14-16-34(17-15-33)27(35)25(18-21-6-8-23(28)9-7-21)31-20-30-19-22-10-12-29-13-11-22;;/h2-9,22,25,29-32H,10-20H2,1H3;1H4;1H/t25-;;/m1../s1.
What are the key properties of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen?
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen has a molecular weight of 581.23 g/mol, XLogP of 2.99, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen is sourced from PubChem (CID 162106609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).