N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide

C27H33FN8O3S — CID 66560024

IUPACN-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCN(c3nc(NCc4ccccc4)nc(N[C@H]4CCCCNC4=O)n3)C2)cc1F
InChIInChI=1S/C27H33FN8O3S/c1-18-10-11-21(15-22(18)28)40(38,39)35-20-12-14-36(17-20)27-33-25(30-16-19-7-3-2-4-8-19)32-26(34-27)31-23-9-5-6-13-29-24(23)37/h2-4,7-8,10-11,15,20,23,35H,5-6,9,12-14,16-17H2,1H3,(H,29,37)(H2,30,31,32,33,34)/t20-,23+/m1/s1
InChIKeyBTJVBMZQYZDSSY-OFNKIYASSA-N
MW568.68 g/mol
LogP2.57
Rot. Bonds9

About N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide

N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 66560024) has the molecular formula C27H33FN8O3S and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID66560024
Molecular FormulaC27H33FN8O3S
Molecular Weight568.68 g/mol
Exact Mass568.24
IUPAC NameN-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCN(c3nc(NCc4ccccc4)nc(N[C@H]4CCCCNC4=O)n3)C2)cc1F
InChIInChI=1S/C27H33FN8O3S/c1-18-10-11-21(15-22(18)28)40(38,39)35-20-12-14-36(17-20)27-33-25(30-16-19-7-3-2-4-8-19)32-26(34-27)31-23-9-5-6-13-29-24(23)37/h2-4,7-8,10-11,15,20,23,35H,5-6,9,12-14,16-17H2,1H3,(H,29,37)(H2,30,31,32,33,34)/t20-,23+/m1/s1
InChIKeyBTJVBMZQYZDSSY-OFNKIYASSA-N
XLogP2.57
TPSA141.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide (CID 66560024) is N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCN(c3nc(NCc4ccccc4)nc(N[C@H]4CCCCNC4=O)n3)C2)cc1F.
What is the InChIKey of N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is BTJVBMZQYZDSSY-OFNKIYASSA-N. The full InChI is InChI=1S/C27H33FN8O3S/c1-18-10-11-21(15-22(18)28)40(38,39)35-20-12-14-36(17-20)27-33-25(30-16-19-7-3-2-4-8-19)32-26(34-27)31-23-9-5-6-13-29-24(23)37/h2-4,7-8,10-11,15,20,23,35H,5-6,9,12-14,16-17H2,1H3,(H,29,37)(H2,30,31,32,33,34)/t20-,23+/m1/s1.
What are the key properties of N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide?
N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 568.68 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-(benzylamino)-6-[[(3S)-2-oxoazepan-3-yl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 66560024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).