N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide

C33H37N3O5S2 — CID 3783251

IUPACN-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H37N3O5S2/c37-32(34-28-13-11-27(12-14-28)33-20-24-17-25(21-33)19-26(18-24)22-33)31-23-35(42(38,39)29-7-3-1-4-8-29)15-16-36(31)43(40,41)30-9-5-2-6-10-30/h1-14,24-26,31H,15-23H2,(H,34,37)
InChIKeyRODAGNWTXGAHKF-UHFFFAOYSA-N
MW619.81 g/mol
LogP4.86
Rot. Bonds7

About N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide

N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide (PubChem CID 3783251) has the molecular formula C33H37N3O5S2 and a molecular weight of 619.81 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide
PubChem CID3783251
Molecular FormulaC33H37N3O5S2
Molecular Weight619.81 g/mol
Exact Mass619.22
IUPAC NameN-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H37N3O5S2/c37-32(34-28-13-11-27(12-14-28)33-20-24-17-25(21-33)19-26(18-24)22-33)31-23-35(42(38,39)29-7-3-1-4-8-29)15-16-36(31)43(40,41)30-9-5-2-6-10-30/h1-14,24-26,31H,15-23H2,(H,34,37)
InChIKeyRODAGNWTXGAHKF-UHFFFAOYSA-N
XLogP4.86
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
N-[4-(1-adamantyl)phenyl]-1-(benzenesulfonyl)piperidine-4-carboxamide
CID 100644610
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467
(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
CID 126274990
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495
(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
CID 41299837
N-[4-(1-adamantyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 133189440
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
CID 2954069
(2R)-1,4-bis(benzenesulfonyl)-N-(2-carbamoylphenyl)piperazine-2-carboxamide
CID 126033759

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide (CID 3783251) is N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide is O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide?
The InChIKey is RODAGNWTXGAHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5S2/c37-32(34-28-13-11-27(12-14-28)33-20-24-17-25(21-33)19-26(18-24)22-33)31-23-35(42(38,39)29-7-3-1-4-8-29)15-16-36(31)43(40,41)30-9-5-2-6-10-30/h1-14,24-26,31H,15-23H2,(H,34,37).
What are the key properties of N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide?
N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide has a molecular weight of 619.81 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide is sourced from PubChem (CID 3783251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).