N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide

C27H31ClN2O4S — CID 98390779

IUPACN-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H31ClN2O4S/c28-27-16-19-13-20(17-27)15-26(14-19,18-27)22-3-5-23(6-4-22)29-25(31)21-1-7-24(8-2-21)35(32,33)30-9-11-34-12-10-30/h1-8,19-20H,9-18H2,(H,29,31)/t19-,20-,26?,27?/m1/s1
InChIKeyMHGMKPAFDFZZAP-KDGKYOGISA-N
MW515.08 g/mol
LogP4.79
Rot. Bonds5

About N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide

N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 98390779) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID98390779
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC NameN-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H31ClN2O4S/c28-27-16-19-13-20(17-27)15-26(14-19,18-27)22-3-5-23(6-4-22)29-25(31)21-1-7-24(8-2-21)35(32,33)30-9-11-34-12-10-30/h1-8,19-20H,9-18H2,(H,29,31)/t19-,20-,26?,27?/m1/s1
InChIKeyMHGMKPAFDFZZAP-KDGKYOGISA-N
XLogP4.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 3955565
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
N-(4-acetylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1152899
N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 3585715
[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]phenyl] acetate
CID 1164288
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
N-[1-(1-adamantyl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 5051760
N-(4-morpholin-4-ylsulfonylphenyl)furan-3-carboxamide
CID 17015677
4-(morpholin-4-ylsulfonylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 92646444
4-methyl-N-[4-[2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 121062034

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide (CID 98390779) is N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide is O=C(Nc1ccc(C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is MHGMKPAFDFZZAP-KDGKYOGISA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c28-27-16-19-13-20(17-27)15-26(14-19,18-27)22-3-5-23(6-4-22)29-25(31)21-1-7-24(8-2-21)35(32,33)30-9-11-34-12-10-30/h1-8,19-20H,9-18H2,(H,29,31)/t19-,20-,26?,27?/m1/s1.
What are the key properties of N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 515.08 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5R,7R)-3-chloro-1-adamantyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 98390779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).