(1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide

C44H56ClN3O3S — CID 86267909

IUPAC(1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(S(=O)(=O)c7ccc(Cl)cc7)nc6C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H56ClN3O3S/c1-39(2)21-23-44(38(49)46-27-29-11-9-8-10-12-29)24-22-42(6)33(34(44)26-39)17-18-36-41(5)25-30-28-48(52(50,51)32-15-13-31(45)14-16-32)47-37(30)40(3,4)35(41)19-20-43(36,42)7/h8-17,28,34-36H,18-27H2,1-7H3,(H,46,49)/t34-,35+,36+,41-,42+,43+,44-/m0/s1
InChIKeyIRGHHTHJPNVBQS-VTPYYCFOSA-N
MW742.47 g/mol
LogP9.91
Rot. Bonds5

About (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide

(1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide (PubChem CID 86267909) has the molecular formula C44H56ClN3O3S and a molecular weight of 742.47 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide
PubChem CID86267909
Molecular FormulaC44H56ClN3O3S
Molecular Weight742.47 g/mol
Exact Mass741.37
IUPAC Name(1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(S(=O)(=O)c7ccc(Cl)cc7)nc6C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H56ClN3O3S/c1-39(2)21-23-44(38(49)46-27-29-11-9-8-10-12-29)24-22-42(6)33(34(44)26-39)17-18-36-41(5)25-30-28-48(52(50,51)32-15-13-31(45)14-16-32)47-37(30)40(3,4)35(41)19-20-43(36,42)7/h8-17,28,34-36H,18-27H2,1-7H3,(H,46,49)/t34-,35+,36+,41-,42+,43+,44-/m0/s1
InChIKeyIRGHHTHJPNVBQS-VTPYYCFOSA-N
XLogP9.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.47
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide?
The IUPAC name of (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide (CID 86267909) is (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide?
The canonical SMILES for (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide is CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(S(=O)(=O)c7ccc(Cl)cc7)nc6C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide?
The InChIKey is IRGHHTHJPNVBQS-VTPYYCFOSA-N. The full InChI is InChI=1S/C44H56ClN3O3S/c1-39(2)21-23-44(38(49)46-27-29-11-9-8-10-12-29)24-22-42(6)33(34(44)26-39)17-18-36-41(5)25-30-28-48(52(50,51)32-15-13-31(45)14-16-32)47-37(30)40(3,4)35(41)19-20-43(36,42)7/h8-17,28,34-36H,18-27H2,1-7H3,(H,46,49)/t34-,35+,36+,41-,42+,43+,44-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide?
(1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide has a molecular weight of 742.47 g/mol, XLogP of 9.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide is sourced from PubChem (CID 86267909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).