(4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

C21H26N8O5S — CID 131933463

IUPAC(4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESCCCn1cc(S(=O)(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cn1
InChIInChI=1S/C21H26N8O5S/c1-2-6-27-11-16(9-23-27)35(31,32)29-12-17-19(13-29)34-14-15-10-28(26-25-15)7-8-33-18-4-3-5-22-20(18)21(30)24-17/h3-5,9-11,17,19H,2,6-8,12-14H2,1H3,(H,24,30)/t17-,19-/m0/s1
InChIKeyKUNFKMDCTHUPSY-HKUYNNGSSA-N
MW502.56 g/mol
LogP0.06
Rot. Bonds4

About (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

(4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (PubChem CID 131933463) has the molecular formula C21H26N8O5S and a molecular weight of 502.56 g/mol. Its IUPAC name is (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.

Molecular Properties

Compound Name(4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
PubChem CID131933463
Molecular FormulaC21H26N8O5S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC Name(4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESCCCn1cc(S(=O)(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cn1
InChIInChI=1S/C21H26N8O5S/c1-2-6-27-11-16(9-23-27)35(31,32)29-12-17-19(13-29)34-14-15-10-28(26-25-15)7-8-33-18-4-3-5-22-20(18)21(30)24-17/h3-5,9-11,17,19H,2,6-8,12-14H2,1H3,(H,24,30)/t17-,19-/m0/s1
InChIKeyKUNFKMDCTHUPSY-HKUYNNGSSA-N
XLogP0.06
TPSA146.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The IUPAC name of (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (CID 131933463) is (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.
What is the SMILES notation for (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The canonical SMILES for (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is CCCn1cc(S(=O)(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cn1.
What is the InChIKey of (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The InChIKey is KUNFKMDCTHUPSY-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H26N8O5S/c1-2-6-27-11-16(9-23-27)35(31,32)29-12-17-19(13-29)34-14-15-10-28(26-25-15)7-8-33-18-4-3-5-22-20(18)21(30)24-17/h3-5,9-11,17,19H,2,6-8,12-14H2,1H3,(H,24,30)/t17-,19-/m0/s1.
What are the key properties of (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
(4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one has a molecular weight of 502.56 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is sourced from PubChem (CID 131933463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).